5-(Methoxycarbonyl)pyridine-2-carboxylic acid

HCID 314992CAS 17874-79-2

기본 정보

표준 SMILES: COC(=O)c1ccc(C(=O)O)nc1
InChIKey: NTCKZTBRFXTYBD-UHFFFAOYSA-N
분자식: C8H7NO4
평균 분자량: 181.15 g/mol
단동위원소 질량: 181.0375077

이름 및 식별자

우선 이름: 5-(Methoxycarbonyl)pyridine-2-carboxylic acid
IUPAC: 5-methoxycarbonylpyridine-2-carboxylic acid
영어명: 5-(Methoxycarbonyl)pyridine-2-carboxylic acid
분자식: C8H7NO4
분자량: 181.15

이름 및 동의어

5-(methoxycarbonyl)pyridine-2-carboxylic acidDTXSID50311057RefChem:531349DTXCID20262183672-842-217874-79-25-(Methoxycarbonyl)picolinic acid5-(Methoxycarbonyl)-2-pyridinecarboxylic acid5-Methoxycarbonylpyridine-2-carboxylic acidMFCD00179343pyridine-2,5-dicarboxylic acid 5-methyl ester5-(methoxycarbonyl)pyridine-2-carboxylate

이름 더 보기

BUTTPARK 43\57-322-Carboxy-5-(methoxycarbonyl)5-(Methoxycarbonyl)-2-Pyridine5-(Methoxvcarbonvl)picolinicacid5-methoxycarbonyl-2-pyridinecarboxylate5-(Methoxycarbonyl)-2-pyridinecarboxylicaci5-(Methoxycarbonyl)pyridine-2-carboxyic acid

2,5-Pyridinedicarboxylic Acid 5-Methyl Ester; 2-Carboxy-5-(methoxycarbonyl)pyridine; NSC 236641Maybridge3_0051Maybridge3_005119SCHEMBL64700MLS0008506995-(Methoxycarbonyl)picolinicacidCHEMBL1567882HMS1445I15

데이터베이스 식별자

CAS: 17874-79-2
PubChem CID: 314992
DTXSID: DTXSID50311057
ChEMBL: CHEMBL1567882
EC Number: 672-842-2
Nikkaji: J1.402.625H

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 76.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 216

실험 및 물리화학적 성질

Solubility21.5 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 187 °C · 187 °C
끓는 점: 347.9 · 347.9±27.0 °C(Predicted)
밀도: 1.361 · 1.361±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름 (난용성,가열), DMSO (약간 용해됨), 메탄올 (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.21 · 3.21±0.10(Predicted)
색상: 흰색에서 황백색까지
안정성: 흡습성
InChI: InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11)
InChIKey: NTCKZTBRFXTYBD-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=NC=C(C(OC)=O)C=C1

화학적 성질

Off-white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (25%): 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.