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6-Chloro-2-fluoropurine

6-Chloro-2-fluoropurine structure

CAS No:
1651-29-2
Formula:
C5H2ClFN4
Chemical Name:
6-Chloro-2-fluoropurine
Synonyms:
2-fluoro-6-chloropurine;6-CHLORO-2-FLUORO-9H-PURINE;6-CHLORO-2-FLUOROPURINE;6-CHLORO-2-FLUORPURINE;6-CHLORO-2-FLUORO;6-chloro-2-fluoro-7H-purine
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Beige solid

6-Chloro-2-fluoropurine Basic Attributes

Molecular Weight：

172.55

Exact Mass：

171.995209

EC Number：

1592732-453-0

UNII：

726CLW3V39

NSC Number：

37363

DSSTox ID：

DTXSID80415330

HScode：

29335990

Characteristics

PSA：

54.5

XLogP3：

1.2

Appearance：

Almost White Crystalline Powder

Density：

1.98±0.1 g/cm3(Predicted)

Melting Point：

162-163°C

Boiling Point：

221.8±50.0 °C(Predicted)

Flash Point：

288.4±30.9 °C

Refractive Index：

1.698

Storage Conditions：

2-8°C

Vapor Pressure：

0.101mmHg at 25°C

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38-41-37/38-22-37/39-26

safety instructions：

26-36/37/39-39

Marks：

Xi,Xn

Precautionary statement(s)：

P261-P280-P305 + P351 + P338

Hazard Statements：

H302-H315-H318-H335

GHS Classification：

|Danger|H302 (98.82%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 169 companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

6-Chloro-2-fluoropurine Use and Manufacturing

Methods of Manufacturing

6-Chloro-2-fluoro-9H-purine: 6-CHLORO-2-FLUORO-9H-PURINE] This compound was prepared by a modification of a literature procedures (Gray, N. S.; Kwon, [S. ;] Schultz, P. G. Tetrahedron Lett. 1997, 38 (7), 1161-1164.) [6-CHLORO-9H-PURIN-2-YLAMINE] (75.0 g, 0.44 mol) was suspended in aq HBF4 (1.5 L of 48 percent w/w solution in H2O). This mixture was cooled to-15 [°C] and was stirred vigorously. NaNO2 (2.5 L of an 0.3 M aq solution) was then added slowly over 75 min with stirring and careful temperature control (< 10 [°C).] After complete addition, the pale yellow solution was further stirred at room temperature for 30 min. It was then re- cooled to-15 [°C] and was neutralised carefully to pH = 6.2 with [NAOH] (50 percent w/v aq solution). This solution was rotary evaporated to semi-dryness. The resulting cake was divided with a spatula and dried under high vacuum overnight. The resulting yellow powder was dry-loaded onto a flash chromatography column (24 x 15 cm [SI02] bed), which was eluted with [CH2CL2/MEOH, ] 9: 1. Appropriate fractions were collected, pooled, and evaporated. After drying in vacuo, the title compound (34.8 g, 48 percent) was obtained as a colourless powder. TLC: [RF=] 0.25 [(CH2CL2/MEOH, ] 9: 1), starting material Rf= 0.16. m/z 173 (MH+, 100), 175 [(MH+2, ] 33)This compound was prepared by a modification of a literature procedures (Gray, N. S.; Kwon, S.; Schultz, P. G. Tetrahedron Lett. 1997, 38 (7), 1161-1164.) [CHLORO-9H-PURIN-2-YLAMINE] (75.0 g, 0.44 mol) was suspended in aq HBF4 (1.5 L of 48 percent w/w solution in H2O). This mixture was cooled to-15 C and was stirred vigorously. NaN02 (2.5 L of an 0.3 M aq solution) was then added slowly over 75 min with stirring and careful temperature control (< 10 C). After complete addition, the pale yellow solution was further stirred at room temperature for 30 min. It was then re-cooled to- 15 [C] and was neutralised carefully to pH = 6.2 with [NAOH] (50 percent w/v aq solution). This solution was rotary evaporated to semi-dryness. The resulting cake was divided with a spatula and dried under high vacuum overnight. The resulting yellow powder was dry-loaded onto a flash chromatography column (24 x 15 cm Si02 bed), which was eluted with CH2Cl2/MeOH, 9: 1. Appropriate fractions were collected, pooled, and evaporated. After drying in vacuo, the title compound (34.8 g, 48 percent) was obtained as a colourless powder. TLC: Rf = 0.25 (CH2Cl2/MeOH, 9: 1), starting material Rf = [0.] [16.] m/z 173 (MH+, 100), 175 [(MH+2, ] 33).

Uses

Used as pharmaceutical intermediate

Computed Properties

Molecular Weight:172.55
XLogP3:1.2
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Exact Mass:171.9952019
Monoisotopic Mass:171.9952019
Topological Polar Surface Area:54.5
Heavy Atom Count:11
Complexity:157
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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