6-(Methoxycarbonyl)pyridine-3-carboxylic acid

HCID 579631CAS 17874-76-9

기본 정보

표준 SMILES: COC(=O)c1ccc(C(=O)O)cn1
InChIKey: QRSXLMSDECGEOU-UHFFFAOYSA-N
분자식: C8H7NO4
평균 분자량: 181.15 g/mol
단동위원소 질량: 181.0375077

이름 및 식별자

우선 이름: 6-(Methoxycarbonyl)pyridine-3-carboxylic acid
IUPAC: 6-methoxycarbonylpyridine-3-carboxylic acid
영어명: 2-METHYL HYDROGEN PYRIDINE-2,5-DICARBOXYLATE
분자식: C8H7NO4
분자량: 181.15

이름 및 동의어

6-(methoxycarbonyl)pyridine-3-carboxylic acidRefChem:539760692-286-417874-76-96-(Methoxycarbonyl)nicotinic acid6-methoxycarbonylpyridine-3-carboxylic acid2-methyl hydrogen pyridine-2,5-dicarboxylateMFCD097021822,5-Pyridinedicarboxylic acid, 2-methyl ester6-(Methoxycarbonyl)nicotinicacid2-METHYL HYDROGEN PYRIDINE-2.5-DICARBOXYLATE6-(Methoxycarbon

이름 더 보기

6-Methoxycarbonylpyridine-3-carboxylicaci(Methoxycarbonyl)pyridine-3-carboxylic acid2-Methylhydrogenpyridin-2,5-dicarboxylic acid5-Carboxy-2-(methoxycarbonyl)pyridine, 6-(Methoxycarbonyl)pyridine-3-carboxylic acid

6-carbomethoxynicotinic acidSCHEMBL64024SCHEMBL29826109DTXSID003421946-(Methoxycarbonyl)nicotinic acid #SBB053822AKOS005135893AS-5310

데이터베이스 식별자

CAS: 17874-76-9
PubChem CID: 579631
DTXSID: DTXSID00342194
EC Number: 692-286-4
Nikkaji: J1.402.105A

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

물리화학적 성질

녹는점: 161.5 °C · 161.5 °C(Solv: methanol (67-56-1))
끓는 점: 383.8 · 383.8±27.0 °C(Predicted)
밀도: 1.361 · 1.361±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 고체
산도 계수 (pKa): 3.04 · 3.04±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.