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2-Chloroadenine

2-Chloroadenine structure

CAS No:
1839-18-5
Formula:
C5H4ClN5
Chemical Name:
2-Chloroadenine
Synonyms:
9H-Purin-6-amine,2-chloro-;Adenine,2-chloro-;1H-Purin-6-amine,2-chloro-;2-Chloro-9H-purin-6-amine;2-Chloroadenine;6-Amino-2-chloropurine;SQ 22982;2-Chloro-6-aminopurine;NSC 7362;6-Amino-2-chloro-9H-purine;2-Chloro-1H-purin-6-amine;2-Chloro-7H-purin-6-amine;31458-56-7
Categories:
Analytical Chemistry > Standard

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Description

Pale Yellow Solid

2-Chloroadenine Basic Attributes

Molecular Weight：

169.57

Exact Mass：

169.57

EC Number：

1312995-182-4

NSC Number：

7362

DSSTox ID：

DTXSID30171515

HScode：

29339900

Characteristics

PSA：

80.5

XLogP3：

0.4

Appearance：

Pale yellow Solid

Density：

1.4937 (rough estimate)

Melting Point：

>300 °C

Boiling Point：

279.76°C (rough estimate)

Flash Point：

247.4±23.7 °C

Refractive Index：

1.6110 (estimate)

Storage Conditions：

-20°C Freezer

Vapor Pressure：

0.000443mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

safety instructions：

24/25

Marks：

Xi,Xn

Hazard note：

Irritant

Precautionary statement(s)：

P301 + P312 + P330

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 42 companies from 3 notifications to the ECHA C&L Inventory.

Drug Information

MeSH Entry Terms：

2-chloroadenine

2-Chloroadenine Use and Manufacturing

Methods of Manufacturing

Preparation of 2-chloroadenine; 2, 6-Dichloropurine (0.877 kg, 4.64 mol) was placed in a 20 L autoclave and treated with methanolic ammonia (7. ON, 6.95 kg). On sealing the autoclave, stirring was initiated and the mixture heated to an internal temperature of 100°C. The reaction mixture was maintained at 100°C for 17 h. before cooling to ambient temperature. Once fully cooled, the autoclave vessel was opened and the reaction mixture diluted with water (3.5 kg). The resulting solid suspension was collected by suction filtration and the filter cake washed with methanol (2 x 0.7 kg) before drying to constant weight in a vacuum oven at 40°C. 2-Chloroadenine was isolated as a pale yellow solid (0.725 kg, 4.28 mol, 92percent).2, 6-Dichloro-9H-purine (VI) (1 g, 5.29 mmcl) was placed in a sealed tube and dissolved in a 7N methanolic ammonia solution (10 mL). The mixture was heated at 100 00 for 21 h. After cooling to rt, the resulting suspension was diluted with water (5 mL) and let under stirring for 30 mm. The solid was filtered, washed with cold water and dried under vacuum. The title compound was isolated as pale yellow solid (830 mg, 92percent).1H NMR (500 MHz, DMSO-d6) ppm 7.62 (br. s., 2 H) 8.09 (s, 1 H) 13.0 (br. s., 1 H). HRMS (ESI+): calcd. for C5H5CIN5 [M + H] 170.0228; found 170.0230.Intermediate 60: 2-Chloro-1 H-purin-6-amineA mixture of 2, 6-dichloro-1 H-purine (5 g) and ammonia solution (79.2 mL, 2M in (isopropanol) was stirred and heated at 120°C in an autoclave overnight. The reaction was cooled and concentrated in vacuo to give the title compound as an off- white solid in quantitative yield. MS calcd for (C

Uses

Organic intermediates.

Computed Properties

Molecular Weight:169.57
XLogP3:0.4
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:4
Exact Mass:169.0155228
Monoisotopic Mass:169.0155228
Topological Polar Surface Area:80.5
Heavy Atom Count:11
Complexity:154
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Phosphorus oxychloride

Sodium hydroxide

Ammonium hydroxide

Ethyl acetate

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