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| CAS No.: | 1839-18-5 |
|---|---|
| Name: | 2-Chloroadenine |
| Molecular Structure: | |
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|
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| Formula: | C5H4ClN5 |
| Molecular Weight: | 169.573 |
| Synonyms: | 1H-Purin-6-amine,2-chloro- (9CI);Adenine, 2-chloro- (6CI,7CI,8CI);2-Chloro-6-aminopurine;6-Amino-2-chloropurine;NSC 7362;SQ 22982;2-chloro-7H-purin-6-amine;2-chloro-1H-purin-6-amine;7H-purin-6-amine, 2-chloro-;9H-purin-6-amine, 2-chloro-; |
| EINECS: | 606-011-2 |
| Density: | 1.77 g/cm3 |
| Melting Point: | >300°C(dec) |
| Boiling Point: | 315.2°C at 760 mmHg |
| Flash Point: | 144.4°C |
| Solubility: | 8.3mg/L(25 oC) |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| Safety: | 24/25 |
| PSA: | 80.48000 |
| LogP: | 1.16970 |
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- 240444-70-62,3,5,6-Tetrafluor-4-(methoxymethyl)benzyl-2,2-dimethyl-3-(prop-1-en-1-yl)cyclopropancarboxylat
| Conditions | Yield |
|---|---|
| With ammonia In methanol at 100℃; for 12h; | 100% |
| With ammonia In methanol at 100℃; for 16h; | 97% |
| With ammonia In methanol at 160℃; for 24h; | 95% |
| Conditions | Yield |
|---|---|
| With ammonia In isopropyl alcohol at 120℃; | 100% |
- 5451-40-1
2,6 dichloropurine
A
- 85029-13-6
4-cyano-5-(cyanoamino)imidazole
B
- 1839-18-5
2-chloroadenine
C
- 1904-98-9
2,6-diaminopurine
| Conditions | Yield |
|---|---|
| With potassium amide In ammonia at -33℃; for 20h; | A 25% B 12% C 13% |
- 119530-58-4
2-Chloro-5'-O-(4,4'-dimethoxytrityl)-2',3'-O-thiocarbonyladenosine
A
- 1839-18-5
2-chloroadenine
B
- 115044-75-2
(2R,3R,5S)-2-(6-amino-2-chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3-ol
C
- 119530-61-9
9-{(3aR,4R,6R,6aR)-6-[Bis-(4-methoxy-phenyl)-phenyl-methoxymethyl]-tetrahydro-furo[3,4-d][1,3]dioxol-4-yl}-2-chloro-9H-purin-6-ylamine
| Conditions | Yield |
|---|---|
| With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; acetic acid 1) toluene, 110-120 deg C, 3.5 h, 2) 50 deg C, 30 min; Yield given. Multistep reaction; |
- 244097-84-5
2-Chloro-9-(2-deoxy-β-L-erythro-pentofuranosyl)adenine
A
- 1839-18-5
2-chloroadenine
| Conditions | Yield |
|---|---|
| With E. coli purine nucleoside phosphorylase Enzyme kinetics; Substitution; |
- 244097-85-6
2-chloro-9-(2-deoxy-β-L-erythro-pentofuranosyl)adenine
A
- 1839-18-5
2-chloroadenine
| Conditions | Yield |
|---|---|
| With E. coli purine nucleoside phosphorylase Enzyme kinetics; Substitution; |
- 123318-82-1
clofarabine
A
- 1839-18-5
2-chloroadenine
B
- 850883-62-4
2-deoxy-2-fluoro-α-D-arabinofuranose 1-phosphate
| Conditions | Yield |
|---|---|
| With E. coli purine nucleoside phosphorylase Enzyme kinetics; Substitution; |
- 4291-63-8
2-chloro-2'-deoxyadenosine
A
- 17039-17-7
2-deoxy–α-D-ribose 1-phosphate
B
- 1839-18-5
2-chloroadenine
| Conditions | Yield |
|---|---|
| With E. coli purine nucleoside phosphorylase Enzyme kinetics; Substitution; |
| Conditions | Yield |
|---|---|
| With acetic acid In water pH=2.3; Hydrolysis; |
A
- 1839-18-5
2-chloroadenine
| Conditions | Yield |
|---|---|
| With E. coli purine nucleoside phosphorylase Enzyme kinetics; Substitution; |
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Specification
The 2-Chloroadenine, with the CAS registry number 1839-18-5, has the systematic name of 2-chloro-7H-purin-6-amine. And the molecular formula of this chemical is C5H4ClN5. It is a kind of irritant chemical, and belongs to the following product categories: Pharmacetical; Amines; Purine; Purines; Bases & Related Reagents; Heterocycles; Nucleotides; Fused Ring Systems.
The physical properties of 2-Chloroadenine are as following: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.35; (4)ACD/LogD (pH 7.4): 0.34; (5)ACD/BCF (pH 5.5): 1.09; (6)ACD/BCF (pH 7.4): 1.07; (7)ACD/KOC (pH 5.5): 36.89; (8)ACD/KOC (pH 7.4): 36.47; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 46.84 Å2; (13)Index of Refraction: 1.826; (14)Molar Refractivity: 41.93 cm3; (15)Molar Volume: 95.7 cm3; (16)Polarizability: 16.62×10-24cm3; (17)Surface Tension: 116.8 dyne/cm; (18)Density: 1.77 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1nc(c2c(n1)ncn2)N
(2)InChI: InChI=1/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
(3)InChIKey: HBJGQJWNMZDFKL-UHFFFAOYAY