기본 정보
- 표준 SMILES
O=C(O)Cc1cccnc1- InChIKey
WGNUNYPERJMVRM-UHFFFAOYSA-N- 분자식
- C7H7NO2
- 평균 분자량
- 137.14 g/mol
- 단동위원소 질량
- 137.04767846
개요
3-pyridylacetic acid is a monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of pyridines.
이름 및 식별자
- 우선 이름
- 3-Pyridineacetic acid
- IUPAC
- 2-pyridin-3-ylacetic acid
- 영어명
- 3-Pyridylacetic acid
- 분자식
- C7H7NO2
- 분자량
- 137.14
이름 및 동의어
3-pyridineacetic acid3-pyridylacetic acid501-81-52-(pyridin-3-yl)acetic acidlioxoneminedilPiristerol2-(3-pyridyl)acetic acidhomonicotinic acid(pyridin-3-yl)acetic acidpyridin-3-ylacetic acid3-pyridyl acetic acid
이름 더 보기
ToneonColetinPiridilLessterolTIMTEC-BB SBB005848RARECHEM AL BO 0218
3-pyridine-acetic acidNSC 70769NSC-70769EINECS 207-928-7alpha-(3-Pyridyl)acetic acidDTXSID3060110CHEBI:863903-PYRIDINEACETIC ACID [MI]
데이터베이스 식별자
- CAS
501-81-5、6419-36-9- PubChem CID
- 108
- DTXSID
DTXSID3060110- ChEMBL
CHEMBL1741437- ChEBI
CHEBI:86390- UNII
- 7UFO07435N
- EC Number
- 207-928-7、229-148-6
- Nikkaji
- J58.010D
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 50.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 125
실험 및 물리화학적 성질
LogP-2.42
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 144 · 144-146°C
- 끓는 점
- 301.6 · 301.6±17.0 °C(Predicted)
- 밀도
- 1.245 · 1.245±0.06 g/cm3(Predicted)
- 저장 조건
- Inert atmosphere,Room Temperature
- 용해도
- DMSO에 용해됨
- 물리적 상태
- 결정질 고체
- 산도 계수 (pKa)
- 3.59 · 3.59±0.10(Predicted)
- 색상
- 흰색에서 황백색까지
- InChI
- InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
- InChIKey
- WGNUNYPERJMVRM-UHFFFAOYSA-N
- SMILES
- C1=NC=CC=C1CC(O)=O
- EPA
- 3 · 3-Pyridineacetic acid (501-81-5)
화학적 성질
Off-white to light yellow solid
안전 및 규제
GHS 분류
GHS Classification
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 76 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H302 (84.8%): Harmful if swallowed [Warning Acute toxicity, oral]
유해성 정보
Regulatory InformationStatus: Active Update: 22-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/33252
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Acute Tox. 4 (84.8%)
안전 데이터
- tsca
- TSCA listed
- HS 번호
- 29339900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39-36
- 위험 참고 사항
- Irritant
화학 및 산업
약리 정보
Metabolism/Metabolites3-Pyridilacetic Acid is a known thirdhand smoke metabolite of Nicotine.
용도 및 제조
General Manufacturing Information3-Pyridineacetic acid: ACTIVE
상·하류 제품 정보
상류 원료
하류 제품
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추가 설명
정의ChEBI: A monocarboxylic acid that is acetic acid substituted by a (pyridin-3-yl) group. It is a metabolite of nicotine and other tobacco alkaloids.
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