3-피리딘카르복실산,1,2-디히드로-1-메틸-2-옥소-

1-Methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid

HCID 1201510

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 15506-18-0
표준 SMILES: Cn1cccc(C(=O)O)c1=O
InChIKey: DFAQSHLYVFQOJM-UHFFFAOYSA-N
분자식: C7H7NO3
평균 분자량: 153.14 g/mol
단동위원소 질량: 153.04259308

이름 및 식별자

우선 이름: 1-Methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
IUPAC: 1-methyl-2-oxopyridine-3-carboxylic acid
현지명: 3-피리딘카르복실산,1,2-디히드로-1-메틸-2-옥소-
영어명: 3-pyridinecarboxylic acid, 1,2-dihydro-1-methyl-2-oxo-
분자식: C7H7NO3
분자량: 153.14

이름 및 동의어

1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid15506-18-0DTXSID40360918RefChem:231639DTXCID80311969801-187-91-methyl-2-oxopyridine-3-carboxylic acidMFCD006613843-Pyridinecarboxylic acid, 1,2-dihydro-1-methyl-2-oxo-1-methyl-2-oxo-pyridine-3-carboxylic acid1-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acidF2168-0001

이름 더 보기

3-피리딘카르복실산,1,2-디히드로-1-메틸-2-옥소-2-keto-1-methyl-nicotinic acid1-methyl-2-oxo-3-pyridinecarboxylic acid1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid(SALTDATA: FREE)

AJ-333/25006182SCHEMBL2280624SCHEMBL3344524SCHEMBL28443831DFAQSHLYVFQOJM-UHFFFAOYSA-NSMSSF-0017827ALBB-012329SBB086893

데이터베이스 식별자

CAS: 15506-18-0
PubChem CID: 1201510
DTXSID: DTXSID40360918
EC Number: 801-187-9

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 57.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 265

물리화학적 성질

녹는점: 184 °C · 184 °C
끓는 점: 369.3 · 369.3±35.0 °C(Predicted)
밀도: 1.381 · 1.381±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: solid
산도 계수 (pKa): 2.45 · 2.45±0.20(Predicted)
InChI: 1S/C7H7NO3/c1-8-4-2-3-5(6(8)9)7(10)11/h2-4H,1H3,(H,10,11)
InChIKey: DFAQSHLYVFQOJM-UHFFFAOYSA-N
SMILES: CN1C=CC=C(C(O)=O)C1=O

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.