6-클로로-5-메틸피리딘-3-카르복실산

6-Chloro-5-methylnicotinic acid

HCID 12387729

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 66909-29-3
표준 SMILES: Cc1cc(C(=O)O)cnc1Cl
InChIKey: MAOUFLRMKAFPTB-UHFFFAOYSA-N
분자식: C7H6ClNO2
평균 분자량: 171.58 g/mol
단동위원소 질량: 171.0087061

이름 및 식별자

우선 이름: 6-Chloro-5-methylnicotinic acid
IUPAC: 6-chloro-5-methylpyridine-3-carboxylic acid
현지명: 6-클로로-5-메틸피리딘-3-카르복실산
영어명: 6-Chloro-5-methylpyridine-3-carboxylic acid
분자식: C7H6ClNO2
분자량: 171.58

이름 및 동의어

6-Chloro-5-methylnicotinic acidRefChem:541794691-003-166909-29-36-CHLORO-5-METHYLPYRIDINE-3-CARBOXYLIC ACID5-Carboxy-2-chloro-3-methylpyridineMFCD172141923-Pyridinecarboxylic acid, 6-chloro-5-methyl-6-chloro-5-methyl-pyridine-3-carboxylic acid6-Chloro-5-methylnicotinic acid;5-Carboxy-2-chloro-3-methylpyridine6-Chloro-5-methylpyridine-3-carboxylic acid, 5-Carboxy-2-chloro-3-methylpyridine6-Chloro-5-methylnicotinicacid

이름 더 보기

6-클로로-5-메틸피리딘-3-카르복실산

SCHEMBL427869CHEMBL3236913DTXSID204958336-chloro-5-methyl-nicotinic acidMAOUFLRMKAFPTB-UHFFFAOYSA-NRCA90929AKOS016010399AB71754

데이터베이스 식별자

CAS: 66909-29-3
PubChem CID: 12387729
DTXSID: DTXSID20495833
ChEMBL: CHEMBL3236913
EC Number: 691-003-1

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 163

물리화학적 성질

저장 조건: Inert atmosphere,Room Temperature
InChI: InChI=1S/C7H6ClNO2/c1-4-2-5(7(10)11)3-9-6(4)8/h2-3H,1H3,(H,10,11)
InChIKey: MAOUFLRMKAFPTB-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C(C)C=C1C(O)=O

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.