Methyl 2-chloropyrimidine-5-carboxylate

HCID 12627752

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 287714-35-6
표준 SMILES: COC(=O)c1cnc(Cl)nc1
InChIKey: VJOKXLBQCKCWLV-UHFFFAOYSA-N
분자식: C6H5ClN2O2
평균 분자량: 172.57 g/mol
단동위원소 질량: 172.00395508

이름 및 식별자

우선 이름: Methyl 2-chloropyrimidine-5-carboxylate
IUPAC: methyl 2-chloropyrimidine-5-carboxylate
영어명: Methyl 2-chloropyrimidine-5-carboxylate
분자식: C6H5ClN2O2
분자량: 172.57

이름 및 동의어

methyl 2-chloropyrimidine-5-carboxylate287714-35-6DTXSID20504873RefChem:354209DTXCID10455683822-651-75-PYRIMIDINECARBOXYLIC ACID, 2-CHLORO-, METHYL ESTERMFCD086903302-CHLOROPYRIMIDINE-5-CARBOXYLIC ACID METHYL ESTERSCHEMBL63531VJOKXLBQCKCWLV-UHFFFAOYSA-NSBB088701

이름 더 보기

EOS-60344Methyl 2-chloropyriMidine...Methyl 2-chloropyrimidine-5- carboxylate, 95%2-chloro-pyrimidine-5-carboxylic acid methyl este2-chloro-5-pyrimidinecarboxylic acid methyl ester2-chloro-5-Pyrimidinecarboxylic acid methyl ester (9CI ACI)5-Pyrimidinecarboxylic acid, 2-chloro-, methyl ester (9CI, ACI)

AKOS006283206CS-W018560PB17570methyl-2-chloropyrimidine-5-carboxylateDS-10574FM140563SY019433EN300-206582

데이터베이스 식별자

CAS: 287714-35-6
PubChem CID: 12627752
DTXSID: DTXSID20504873
EC Number: 822-651-7

물성

구조 계산 물성

XLogP: 1
극성 표면적: 52.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 146

물리화학적 성질

녹는점: 76 °C · 76 °C
끓는 점: 304.3 ℃ · 304.3℃
밀도: 1.372 · 1.372
인화점: 138 ℃ · 138℃
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -3.14 · -3.14±0.22(Predicted)

화학적 성질

White to off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

안전 데이터

ridadr: UN2811
HS 번호: 2933599590
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-26-36/37/39

화학 및 산업

응용 분야

용도Methyl 2-Chloropyrimidine-5-carboxylate could be useful the preparation of ACSS2 inhibitors, which are have anti-inflammatory and anti-depressant activity.