CAS 1651-29-2 6-Chloro-2-fluoropurine (HCID 5287914)

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Basic information

CAS: 1651-29-2
Standard SMILES: Fc1nc(Cl)c2[nH]cnc2n1
InChIKey: UNRIYCIDCQDGQE-UHFFFAOYSA-N
Molecular formula: C5H2ClFN4
Average molar mass: 172.55 g/mol
Monoisotopic mass: 171.99520196

Names & identifiers

Preferred name: 6-Chloro-2-fluoropurine
IUPAC: 6-chloro-2-fluoro-7H-purine
English name: 6-Chloro-2-fluoropurine
Molecular formula: C5H2ClFN4
Molecular weight: 172.55

Names & synonyms

6-CHLORO-2-FLUOROPURINE1651-29-26-Chloro-2-fluoro-9H-purineDTXSID80415330726CLW3V396-chloranyl-2-fluoranyl-7H-purineNSC-37363UNII-726CLW3V39NSC 37363RefChem:104383DTXCID30366181634-083-5

Show more names

uoropurine6-CHLORO-2-FLUORO6-CHLORO-2-FLUORPURINE6-Chloro-2-fluoropurine >6-chloro-2-fluoro-7H-purine6-chloro-2-fluoropurine 98%

6-chloro-2-fluoro-7H-purine2-Fluoro-6-chloropurineMFCD021835579H-Purine, 6-chloro-2-fluoro-SCHEMBL356177HY-W002924CFPDB03520

Database identifiers

CAS: 1651-29-2
PubChem CID: 5287914
DTXSID: DTXSID80415330
UNII: 726CLW3V39
EC Number: 634-083-5
Nikkaji: J1.499.256A

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 162 · 162-163°C
Boiling point: 221.8 · 221.8±50.0 °C(Predicted)
Density: 1.98 · 1.98±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml
pka: 4.88 · 4.88±0.20(Predicted)
form: powder to crystal
color: White to Light yellow to Green
InChI: InChI=1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
InChIKey: UNRIYCIDCQDGQE-UHFFFAOYSA-N
SMILES: N1C2C(=NC(F)=NC=2Cl)NC=1
CAS DataBase Reference: 1651 · 1651-29-2(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (98.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 113 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (98.2%)

Safety data

wgk: 3
hs_code: 29335990
risk_code: 36/37/38-41-37/38-22-37/39-26
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-39
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H318-H335-H319
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P305+P351+P338-P280a-P304+P340-P405-P501a

Chemistry & industry

Applications · 2 items

Description6-Chloro-2-fluoropurine is a heterocyclic building block. It has been used in the synthesis of purine nucleosides that inhibit cyclin-dependent kinases (CDKs) in vitro. 6-Chloro-2-fluoropurine has also been used in the synthesis of purine nucleosides that are active against HIV-1 and hepatitis B virus (HBV) in vitro.

Uses6-Chloro-2-fluoropurine is used as a reagent in the synthesis of several organic compounds including that of 2''-Fluoro-3''-Hydroxymethyl-5''-deoxythreosyl phosphonic acid nucleoside analogues which may potentially act as antiviral agents. It is also used in the synthesis of 2'',5'',5''-trifluoro-3''-hydroxy-apiosyl nucleoside phosphonic acid analogues which may possess potent anti-HCMV properties.