2-플루오로아디닌

2-Fluoroadenine

HCID 12790CAS 700-49-2

기본 정보

표준 SMILES: Nc1nc(F)nc2nc[nH]c12
InChIKey: WKMPTBDYDNUJLF-UHFFFAOYSA-N
분자식: C5H4FN5
평균 분자량: 153.12 g/mol
단동위원소 질량: 153.04507335

개요

2-fluoroadenine is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has a role as an antineoplastic agent. It is a member of purines and an organofluorine compound.

이름 및 식별자

우선 이름: 2-Fluoroadenine
IUPAC: 2-fluoro-7H-purin-6-amine
현지명: 2-플루오로아디닌
영어명: 2-Fluoroadenine
분자식: C5H4FN5
분자량: 153.12

이름 및 동의어

2-Fluoroadenine700-49-22-fluoro-7H-purin-6-amine2-Fluoro-6-aminopurine2-Fluoro-1H-purin-6-amine2-Fad1H-Purin-6-amine, 2-fluoro-SRI 774ADENINE, 2-FLUORO-Purine, 6-amino-2-fluoro-NSC 27364BRN 0610958

이름 더 보기

2-플루오로아디닌2-플루오로아데닌2-Fluoro-9H-purin-6-amineuoroadenineTCMDC-1242832-fluoro-adeninBUTTPARK 25\01-012-Fluoroadenine>

2C8H3H4EBGNSC-27364CHEBI:72457DTXSID80220264NSC27364RefChem:472608DTXCID80142755624-159-6

데이터베이스 식별자

CAS: 700-49-2
PubChem CID: 12790
DTXSID: DTXSID80220264
ChEMBL: CHEMBL580404
ChEBI: CHEBI:72457
UNII: 2C8H3H4EBG
EC Number: 624-159-6
Nikkaji: J79.913K

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 80.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 154

물리화학적 성질

녹는점: 350 °C · >350 °C(lit.)
끓는 점: 239.6 · 239.6±50.0 °C(Predicted)
밀도: 2.05 · 2.05±0.1 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간, 초음파 처리, 가열), 메탄올(약간, 가열)에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 6.84 · 6.84±0.20(Predicted)
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C5H4FN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11)
InChIKey: WKMPTBDYDNUJLF-UHFFFAOYSA-N
SMILES: N1C2C(=NC(F)=NC=2N)NC=1

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: AU6264700
HS 번호: 29335990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36
위험 등급: IRRITANT, IRRITANT-HARMFUL
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요2-Fluoroadenine is a purine nucleoside analog which has been investigated for suicide gene therapy for human malignancy. It has been used in the synthesis of heat shock protein 90 (Hsp90) inhibitors that have anticancer activity in vitro. It is also cytotoxic to CEM human leukemia cells with an IC50 value of 0.15 μM.

용도2-Fluoroadenine is a fluorinated heterocyclic 2-ring compound. It is the base moiety for many carbocyclic and acyclic nucleoside analogues, which may be used in antineoplastic studies. 2-Fluoroadenine has been used as an intermediate for antineoplastic drugs such as fludarabine. fludarabine is a chemotherapy drug used in the treatment of chronic lymphocytic leukemia.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

INTATRADE GmbH+49 3493/605464 · [email protected]

추가 설명 · 1건

정의ChEBI: 2-fluoroadenine is an organofluorine compound that is adenine in which the hydrogen at position 2 (the carbon between the two nitrogens of the pyrimidine ring) is replaced by a fluorine. It has a role as an antineoplastic agent. It is an organofluorine compound and a member of purines.