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2-Chloroadenine
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Name

2-Chloroadenine

 EINECS 606-011-2
CAS No. 1839-18-5 Density 1.77 g/cm3
PSA 80.48000 LogP 1.16970
Solubility 8.3mg/L(25 oC) Melting Point >300°C(dec)
Formula C5H4ClN5 Boiling Point 315.2°C at 760 mmHg
Molecular Weight 169.573 Flash Point 144.4°C
Transport Information N/A Appearance N/A
Safety 24/25 Risk Codes  Xi:;
Molecular Structure Molecular Structure of 1839-18-5 (2-Chloroadenine) Hazard Symbols IrritantXi
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-;

Article Data 30

2-Chloroadenine Synthetic route

5451-40-1

2,6 dichloropurine

1839-18-5

2-chloroadenine

Conditions
ConditionsYield
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%
5451-40-1

2,6-dichloropurine

1839-18-5

2-chloroadenine

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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

B

Phosphoric acid mono-((2S,4R,5S)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl) ester

Conditions
ConditionsYield
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

B

Phosphoric acid mono-((2R,4R,5S)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl) ester

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With E. coli purine nucleoside phosphorylase Enzyme kinetics; Substitution;
4291-63-8

2-chloro-2'-deoxyadenosine

1839-18-5

2-chloroadenine

Conditions
ConditionsYield
With acetic acid In water pH=2.3; Hydrolysis;

2-chloro-9-(2-deoxy-2,2-difluoro-β-D-ribofuranosyl)adenine

A

1839-18-5

2-chloroadenine

B

Phosphoric acid mono-((2R,4R,5R)-3,3-difluoro-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl) ester

Conditions
ConditionsYield
With E. coli purine nucleoside phosphorylase Enzyme kinetics; Substitution;

2-Chloroadenine 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

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