5-Methoxynicotinic acid

HCID 4738390

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 20826-03-3
표준 SMILES: COc1cncc(C(=O)O)c1
InChIKey: VDZUWTLBWRZRTR-UHFFFAOYSA-N
분자식: C7H7NO3
평균 분자량: 153.14 g/mol
단동위원소 질량: 153.04259309

이름 및 식별자

우선 이름: 5-Methoxynicotinic acid
IUPAC: 5-methoxypyridine-3-carboxylic acid
영어명: 5-Methoxy-nicotinic acid
분자식: C7H7NO3
분자량: 153.14

이름 및 동의어

5-Methoxynicotinic acid20826-03-3RefChem:103072685-749-75-methoxypyridine-3-carboxylic Acid5-Methoxy-nicotinic acid3-PYRIDINECARBOXYLIC ACID, 5-METHOXY-MFCD01603648CHEMBL3617321DTXSID101313471SY1012445-Methoxypyridine-3-carboxylic acid, 97%

이름 더 보기

5-methoxypyridine-3-carboxylicaci3-Methoxypyridine-5-carboxylic acid3-Methoxy-5-pyridinecarboxylic acid5-Methoxypyridine-3-carboxylic acid, 3-Carboxy-5-methoxypyridine

5-Methoxynicotinicacid5-MethoxAM20070161FT-0678833SCHEMBL186386SCHEMBL12015257SCHEMBL30240892BDBM50122017

데이터베이스 식별자

CAS: 20826-03-3
PubChem CID: 4738390
DTXSID: DTXSID101313471
ChEMBL: CHEMBL3617321
EC Number: 685-749-7
Nikkaji: J3.464.299K

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 59.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 149

물리화학적 성질

녹는점: 127 · 127-131°C
끓는 점: 330.9 · 330.9±22.0 °C(Predicted)
밀도: 1.284 · 1.284±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 2.08 · 2.08±0.10(Predicted)
물리적 상태: 고체
색상: 미색에서 밝은 회색까지
InChI: 1S/C7H7NO3/c1-11-6-2-5(7(9)10)3-8-4-6/h2-4H,1H3,(H,9,10)
InChIKey: VDZUWTLBWRZRTR-UHFFFAOYSA-N
SMILES: COc1cncc(c1)C(O)=O

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 40 reports by companies from 3 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.