2-Chloroquinoline-4-carboxylic acid

HCID 230582CAS 5467-57-2

기본 정보

표준 SMILES: O=C(O)c1cc(Cl)nc2ccccc12
InChIKey: ICNCOMYUODLTAI-UHFFFAOYSA-N
분자식: C10H6ClNO2
평균 분자량: 207.61 g/mol
단동위원소 질량: 207.00870611

이름 및 식별자

우선 이름: 2-Chloroquinoline-4-carboxylic acid
IUPAC: 2-chloroquinoline-4-carboxylic acid
영어명: 2-Chloroquinoline-4-carboxylic acid
분자식: C10H6ClNO2
분자량: 207.61

이름 및 동의어

2-chloroquinoline-4-carboxylic acidDTXSID40282368RefChem:470530DTXCID30233521679-916-35467-57-2MFCD000239404-Quinolinecarboxylic acid, 2-chloro-2-CHLORO-4-CARBOXY QUINOLINE2-Chloro-quinoline-4-carboxylic acidNSC25654Oprea1_493520

이름 더 보기

AKOS BB-6908A-CHLORO CINCHONINIC ACID2-Chloroquinoline-4-CarboxylicAci2-Chloroquinoline-4-carboxylic Acid >

MLS000713994NSC-25654SMR000273475SR-01000596891SR-01000596891-12-chloroc2-Chloro-4-quinolinecarboxylic acid2-chlorocinchoninic acid

데이터베이스 식별자

CAS: 5467-57-2
PubChem CID: 230582
DTXSID: DTXSID40282368
ChEMBL: CHEMBL1887535
EC Number: 679-916-3

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 234

실험 및 물리화학적 성질

Solubility>31.1 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 244 °C · 244 °C
끓는 점: 368.7 · 368.7±22.0 °C(Predicted)
밀도: 1.469 · 1.469±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 2.17 · 2.17±0.10(Predicted)
색상: White to Orange to Green
InChI: InChI=1S/C10H6ClNO2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14)
InChIKey: ICNCOMYUODLTAI-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C(C(O)=O)=CC=1Cl

안전 및 규제

GHS 분류

GHS Classification · 4건

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 2 reports by companies from 2 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: 2933491090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도2-Chloroquinoline-4-carboxylic Acid is an intermediate used to prepare dimethyl(naphthalenecarbonyl)aminobenzoic acids as potent and selective EP4 antagonists.