기본 정보
- 표준 SMILES
Clc1nc(Cl)c2[nH]cnc2n1- InChIKey
RMFWVOLULURGJI-UHFFFAOYSA-N- 분자식
- C5H2Cl2N4
- 평균 분자량
- 189 g/mol
- 단동위원소 질량
- 187.9656515
이름 및 식별자
- 우선 이름
- 2,6-Dichloropurine
- IUPAC
- 2,6-dichloro-7H-purine
- 영어명
- 2,6-Dichloropurine
- 분자식
- C5H2Cl2N4
- 분자량
- 189
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
5451-40-1- PubChem CID
- 5324412
- DTXSID
DTXSID60202922- ChEMBL
CHEMBL1256006- UNII
- W6WK3TS9AP
- EC Number
- 226-681-6
- Nikkaji
- J81.036C
물성
구조 계산 물성
- XLogP
- 1.7
- 극성 표면적
- 54.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 0
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 155
물리화학적 성질
- 녹는점
- 185 · 185-195 °C (dec.) (lit.)
- 끓는 점
- 310.62 °C · 310.62°C (rough estimate)
- 밀도
- 1.7265 · 1.7265 (rough estimate)
- 굴절률
- 1.63 · 1.6300 (estimate)
- 저장 조건
- Keep in dark place,Sealed in dry,Room Temperature
- 용해도
- 쉽게 용해됨
- 물리적 상태
- 결정성 분말
- 산도 계수 (pKa)
- 5.22 · 5.22±0.20(Predicted)
- 색상
- 흰색에서 노란색으로
- 수용성
- 녹는
- BRN
- 9354 · 9354
- InChI
- InChI=1S/C5H2Cl2N4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
- InChIKey
- RMFWVOLULURGJI-UHFFFAOYSA-N
- SMILES
- N1C2C(=NC(Cl)=NC=2Cl)NC=1
화학적 성질
white to light yellow crystal powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.7% (1 of 146) of reports.
Danger
H301 (71.2%): Toxic if swallowed [Danger Acute toxicity, oral];H315 (26.7%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (24%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (26.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 146 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 146 reports by companies.;There are 8 notifications provided by 145 of 146 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
규제 정보
안전 데이터
- wgk
- 3
- ridadr
- UN2811
- HS 번호
- 29349990
- risk_code
- 36/37/38-22
- hazard_code
- Xn,Xi
- safety_code
- 22-24/25-37/39-26-36
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 3 Oral
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
개요2,6-Dichloropurine is an important pharmaceutical intermediate. It is widely used in the preparation of purine nucleosides and purine nucleotides[1].
용도2,6-Dichloropurine is used in the synthesis of 2,6-diamino-substituted purine derivatives as potential cardiomyogenesis inducing agents.
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