N(1)-methyl-2-pyridone-5-carboxylic acid

HCID 592704

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 3719-45-7
표준 SMILES: Cn1cc(C(=O)O)ccc1=O
InChIKey: RGZCKPXTNJAWMR-UHFFFAOYSA-N
분자식: C7H7NO3
평균 분자량: 153.14 g/mol
단동위원소 질량: 153.04259309

이름 및 식별자

우선 이름: N(1)-methyl-2-pyridone-5-carboxylic acid
IUPAC: 1-methyl-6-oxopyridine-3-carboxylic acid
영어명: 1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
분자식: C7H7NO3
분자량: 153.14

이름 및 동의어

3719-45-7NMPCAN(1)-Methyl-2-pyridone-5-carboxylic acidDTXSID80190675RefChem:160622DTXCID201131661-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acidNUDIFLORIC ACID1-methyl-6-oxopyridine-3-carboxylic acidMFCD000310021-Methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid1,2-DIHYDRO-1-METHYL-2-OXOPYRIDINE-5-CARBOXYLIC ACID

이름 더 보기

1,2-dihydro-1-Methyl-2-ox...6-keto-1-methyl-nicotinic acid1-Methyl-6-pyridone-3-carboxylic acid1-Methylpyridin-2-one-5-carboxylic Acid1-methyl-6-oxo-3-pyridinecarboxylic acid1-methyl-6-oxo-pyridine-3-carboxylic acid

3-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-6-oxo-1-methyl-6-oxohydropyridine-3-carboxylic acid1,6-DIHYDRO-1-METHYL-6-OXO-3-PYRIDINECARBOXYLIC ACID1,6-Dihydro-1-methyl-6-oxo-3-pyridinecarboxylic Acid; Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic Acid; 1-Methyl-6-pyridone-3-carboxylic Acid; 1-Methylpyridin-2-one-5-carboxylic AcidSCHEMBL4801371-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylicacidorb1220593orb1300291

데이터베이스 식별자

CAS: 3719-45-7
PubChem CID: 592704
DTXSID: DTXSID80190675
EC Number: 621-791-4
Nikkaji: J2.822.152E

물성

구조 계산 물성

XLogP: -0.4
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: 240 · 240-245°C
끓는 점: 329.6 · 329.6±35.0 °C(Predicted)
밀도: 1.381 · 1.381±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 디클로로메탄 또는 메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 3.85 · 3.85±0.50(Predicted)
색상: 하얀색
InChI: InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)
InChIKey: RGZCKPXTNJAWMR-UHFFFAOYSA-N
SMILES: C1N(C)C(=O)C=CC=1C(O)=O

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.