C17H17N5O5 Adenosine, N-Benzoyl- (7CI, 9CI, ACI) H333, H303, H302
| Kle pwopriyete fizik | Valè | Kondisyon |
| Pwa molekilè | 371.35 | - |
| Pwen k ap fonn (eksperimantal) | 152 ° C | - |
| Dansite (prevwa) | 1.70 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr |
| PKA (prevwa) | 7.87 ± 0.43 | Pifò asid tanperati: 25 ° C |
Souri kanonyal o = c (nc1 = nc = nc2 = c1n = cn2c3oc (co) c (o) c3o) c = 4c = cc = cc4
Isomeric Smiles O [C@H] 1 [C@H] (N2C = 3C (N = C2) = C (NC (= O) C4 = CC = CC = C4) N = CN3) O [C@H] (CO) [C@H] 1O
Inchi
Inchi = 1S/C17H17N5O5/C23-6-10-12 (24) 13 (25) 17 (27-10) 22-8-20-11-14 (18-7-19-15 (11) 22) 21-16 (26) 23-25H, 6H2, (H, 18,19,21,26)/T10-, 12-, 13-, 17-/m1/s1
Inchi kle
Nzdwtkfdauooda-cnemsgbdsa-n
3 Lòt non pou sibstans sa a
Benzamid, N- (9-β-D-Ribofuranosyl-9H-Purin-6-il)-(8ci); N-benzoyladenosine (ACI); N6-benzoyladenosine
| Pwopriyete ki disponib |
| Tèmik |
Tèmik
| Posesyon | Valè | Kondisyon | Sous |
| Pwen k ap fonn | 152 ° C | (1) IC | |
(1) Gopalakrishnan, Vidhya; Pwosedi - Endyen Akademi Syans, Syans Chimik, (1989), 101 (5), 401-13, Caplus
Spèktr ki disponib
1H NMR
13c NMR
Etero nmr
IR
| Pwopriyete ki disponib |
| Biolojik |
| Chimik |
| Densite |
| Lipinski |
| Estrikti ki gen rapò |
Biolojik
| Posesyon | Valè | Kondisyon | Sous |
| Faktè bioconcentration | 1.0 | Ph 1; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1.83 | pH 2; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2.56 | pH 3; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2.67 | pH 4; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2.68 | pH 5; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2.65 | pH 6; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 2.37 | pH 7; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1.16 | pH 8; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1.0 | pH 9; Tan: 25 ° C | (1) ACD |
| Faktè bioconcentration | 1.0 | pH 10; Tan: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Chimik
| Posesyon | Valè | Kondisyon | Sous |
| Ka | 12.6 | Ph 1; Tan: 25 ° C | (1) ACD |
| Ka | 48.2 | pH 2; Tan: 25 ° C | (1) ACD |
| Ka | 67.3 | pH 3; Tan: 25 ° C | (1) ACD |
| Ka | 70.1 | pH 4; Tan: 25 ° C | (1) ACD |
| Ka | 70.3 | pH 5; Tan: 25 ° C | (1) ACD |
| Ka | 69.5 | pH 6; Tan: 25 ° C | (1) ACD |
| Ka | 62.2 | pH 7; Tan: 25 ° C | (1) ACD |
| Ka | 30.5 | pH 8; Tan: 25 ° C | (1) ACD |
| Ka | 5.54 | pH 9; Tan: 25 ° C | (1) ACD |
| Ka | 1.22 | pH 10; Tan: 25 ° C | (1) ACD |
| Logd | 0.12 | Ph 1; Tan: 25 ° C | (1) ACD |
| Logd | 0.70 | pH 2; Tan: 25 ° C | (1) ACD |
| Logd | 0.85 | pH 3; Tan: 25 ° C | (1) ACD |
| Logd | 0.86 | pH 4; Tan: 25 ° C | (1) ACD |
| Logd | 0.87 | pH 5; Tan: 25 ° C | (1) ACD |
| Logd | 0.86 | pH 6; Tan: 25 ° C | (1) ACD |
| Logd | 0.81 | pH 7; Tan: 25 ° C | (1) ACD |
| Logd | 0.50 | pH 8; Tan: 25 ° C | (1) ACD |
| Logd | -0.24 | pH 9; Tan: 25 ° C | (1) ACD |
| Logd | -0.89 | pH 10; Tan: 25 ° C | (1) ACD |
| logp | 0.868 ± 0.577 | Tan: 25 ° C | (1) ACD |
| Mas solubilite intrinsèques | 0.037 g/l | Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.22 g/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.056 g/l | pH 2; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.041 g/l | pH 3; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.041 g/l | pH 4; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.037 g/l | pH 5; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.041 g/l | pH 6; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.045 g/l | pH 7; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.089 g/l | pH 8; Tan: 25 ° C | (1) ACD |
| Mas solubility | 0.48 g/l | pH 9; Tan: 25 ° C | (1) ACD |
| Mas solubility | 2.2 g/l | pH 10; Tan: 25 ° C | (1) ACD |
| Posesyon | Valè | Kondisyon | Sous |
| Mas solubility | 0.041 g/l | PH dlo unbuffered 5.93; Tan: 25 ° C | (1) ACD |
| Molar intrinsèques solubility | 1.0 x 10-4 mol/l | Tan: 25 ° C | (1) ACD |
| Solubilite molè | 5.8 x 10-4 mol/l | Ph 1; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.5 x 10-4 mol/l | pH 2; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-4 mol/l | pH 3; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-4 mol/l | pH 4; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.0 x 10-4 mol/l | pH 5; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-4 mol/l | pH 6; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.2 x 10-4 mol/l | pH 7; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 2.4 x 10-4 mol/l | pH 8; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.3 x 10-3 mol/l | pH 9; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 6.0 x 10-3 mol/l | pH 10; Tan: 25 ° C | (1) ACD |
| Solubilite molè | 1.1 x 10-4 mol/l | PH dlo unbuffered 5.93; Tan: 25 ° C | (1) ACD |
| Pwa molekilè | 371.35 | ||
| pka | 7.87 ± 0.43 | Pifò asid tanperati: 25 ° C | (1) ACD |
| pka | 1.39 ± 0.10 | Pifò debaz tanperati: 25 ° C | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Densite
| Posesyon | Valè | Kondisyon | Sous |
| Densite | 1.70 ± 0.1 g/cm3 | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
| Volim molè | 217.3 ± 7.0 cm3/mol | Tanperati: 20 ° C; Peze: 760 Torr | (1) ACD |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Posesyon | Valè | Kondisyon | Sous |
| Lib lib wotasyon | 6 | (1) ACD | |
| H akseptab | 10 | (1) ACD | |
| H donatè | 4 | (1) ACD | |
| H donatè/aksepte sòm | 14 | (1) ACD | |
| logp | 0.868 ± 0.577 | Tan: 25 ° C | (1) ACD |
| Pwa molekilè | 371.35 |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Estrikti ki gen rapò
| Posesyon | Valè | Kondisyon | Sous |
| Zòn sifas polè | 143 A2 | (1) ACD | |
(1) Kalkile lè l sèvi avèk avanse Chimi Devlopman (ACD/Labs) lojisyèl v11.02 (© 1994-2023 ACD/Labs)
Spèktr ki disponib
1H NMR
13c NMR
| Kòd | Deklarasyon danje | Sous |
| H333 | Ka danjere si respire | Ekspè òganize |
| H303 | Ka danjere si vale | Ekspè òganize |
| H302 | Danjere si vale | Ewopeyen an Ajans Chimik (ECHA) Klasifikasyon & Envantè etikèt - Notifye Klasifikasyon ak Etikèt - Notifikasyon ki pi komen, Ewopeyen Chimik Ajans (ECHA) Klasifikasyon & Envantè etikèt - Notifye Klasifikasyon ak etikèt - Notifikasyon ki pi grav |
Lis regilasyon: rive, TCSI
Enfòmasyon sou biznis konfidansyèl: Piblik
| Sinonim regilasyon | ||
| Adenosine, n-benzoyl- | Rive, TCSI | - |
| N- {9-[(2r, 3r, 4s, 5r) -3,4-dihydroxy-5- (hydroxymethyl) oxolan-2-il] -9h-purin-6-il} benzamid | Rive | - |
| N6-benzoyladenosine | Rive | - |
Detay pa Peyi/Entènasyonal & Lòt Lis Peyi/Rejyon Enfòmasyon ki disponib
Rezime Inyon Ewopeyen an
Estati envantè sou lis Reach nan sibstans ki anrejistre
https://echa.europa.eu/substance-information/-/substanceinfo/100.132.658
Lis regilasyon nimewo EC No.: 610-251-3
Rezime Taiwan
Estati envantè sou TCSI Taiwan Gouvènman Ga
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