2-Chloropyrimidine-4-carboxylic acid

HCID 22135751

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 149849-92-3
표준 SMILES: O=C(O)c1ccnc(Cl)n1
InChIKey: YMDSUQSBJRDYLI-UHFFFAOYSA-N
분자식: C5H3ClN2O2
평균 분자량: 158.54 g/mol
단동위원소 질량: 157.988305

이름 및 식별자

우선 이름: 2-Chloropyrimidine-4-carboxylic acid
IUPAC: 2-chloropyrimidine-4-carboxylic acid
영어명: 2-Chloropyrimidine-4-carboxylic acid
분자식: C5H3ClN2O2
분자량: 158.54

이름 및 동의어

2-Chloropyrimidine-4-carboxylic acid149849-92-3DTXSID00622741RefChem:259562DTXCID90573495689-824-54-PYRIMIDINECARBOXYLIC ACID, 2-CHLORO-MFCD067390412-Chloro-pyrimidine-4-carboxylic acid4-Carboxy-2-chloropyrimidine2-chloropyrimidine-4-carboxylicacid2-CHLORO-4-PYRIMIDINECARBOXYLIC ACID

이름 더 보기

AKOS BBS-000025072-Chloropyrimidine-4-CarboxylicAci2-Chloro-pyrimidin-4-carboxylic acid4-Carboxy-2-chloropyrimidine, 4-Carboxy-2-chloro-1,3-diazine

SCHEMBL319105YMDSUQSBJRDYLI-UHFFFAOYSA-NCHEMBRDG-BB 40109442-chloropyrimidin-4-carboxylic acidSBB065688AKOS005256988AB28457CS-W008759

데이터베이스 식별자

CAS: 149849-92-3
PubChem CID: 22135751
DTXSID: DTXSID00622741
EC Number: 689-824-5

물성

구조 계산 물성

XLogP: 1
극성 표면적: 63.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 142

물리화학적 성질

끓는 점: 411.4 · 411.4±18.0 °C(Predicted)
밀도: 1.579 · 1.579
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
물리적 상태: 고체
산도 계수 (pKa): 2.44 · 2.44±0.10(Predicted)
색상: 노란색
InChI: InChI=1S/C5H3ClN2O2/c6-5-7-2-1-3(8-5)4(9)10/h1-2H,(H,9,10)
InChIKey: YMDSUQSBJRDYLI-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC(C(O)=O)=N1

화학적 성질

Yellow to light brown or brown solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

HS 번호: 29335990
risk_code: 36/37/38
safety_code: 22-26-36/37/39
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도2-Chloropyrimidine-4-carboxylic acid is a pharmaceutical intermediate compound used in the preparation of oxazolopyrimidine ketoamides with high active antagonism against TRPA1. This class of drugs can be used in the treatment of pain, itching, inflammation, asthma, cough and other related conditions.