6-Chloro-2-fluoropurine

HCID 5287914CAS 1651-29-2

기본 정보

표준 SMILES: Fc1nc(Cl)c2[nH]cnc2n1
InChIKey: UNRIYCIDCQDGQE-UHFFFAOYSA-N
분자식: C5H2ClFN4
평균 분자량: 172.55 g/mol
단동위원소 질량: 171.99520196

이름 및 식별자

우선 이름: 6-Chloro-2-fluoropurine
IUPAC: 6-chloro-2-fluoro-7H-purine
영어명: 6-Chloro-2-fluoropurine
분자식: C5H2ClFN4
분자량: 172.55

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 54.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 157

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 162 · 162-163°C
끓는 점: 221.8 · 221.8±50.0 °C(Predicted)
밀도: 1.98 · 1.98±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 30 mg/ml,DMSO: · DMF: 30 mg/ml,DMSO: 30 mg/ml,Ethanol: 30 mg/ml
산도 계수 (pKa): 4.88 · 4.88±0.20(Predicted)
물리적 상태: powder to crystal
색상: 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

화학적 성질

Beige solid

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (98.2%)

안전 데이터

wgk: 3
HS 번호: 29335990
risk_code: 36/37/38-41-37/38-22-37/39-26
hazard_code: Xi,Xn
safety_code: 26-36/37/39-39
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요6-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.

용도6-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.