기본 정보
- CAS
931-03-3- 표준 SMILES
O=C(O)c1cc[nH]c1- InChIKey
DOYOPBSXEIZLRE-UHFFFAOYSA-N- 분자식
- C5H5NO2
- 평균 분자량
- 111.1 g/mol
- 단동위원소 질량
- 111.0320284
개요
Pyrrole-3-carboxylic acid is a pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum. It has a role as a metabolite and a Penicillium metabolite.
이름 및 식별자
- 우선 이름
- Pyrrole-3-carboxylic acid
- IUPAC
- 1H-pyrrole-3-carboxylic acid
- 영어명
- Pyrrole-3-carboxylic acid
- 분자식
- C5H5NO2
- 분자량
- 111.1
이름 및 동의어
Pyrrole-3-carboxylic acid1H-pyrrole-3-carboxylic acid931-03-3CHEBI:68076D4DY7P2L2DRefChem:177900635-094-8MFCD008005943-pyrrolecarboxylic acidCHEMBL79155SCHEMBL153032Pyrrole-3-carboxylic acid, >=96%
이름 더 보기
EOS-615781H-Pyrrole-3-carbPyrrole-3-Carboxylic3-Carboxy-1H-pyrrolePyrrole-3-carboxylate1H-Pyrrole-3-carboxylicPyrrole-3-carboxylicAci1H-Pyrrole-3-carboxylatePyrrole-3-carboxylicAcid>
AC-709FG-0412EN300-73588pyrrole-3-carboxylicacidQ271365691H-pyrrole-3-carboxylicacid3-CARBOXYPYRROLE1H-pyrrol-3-carbonsaure
데이터베이스 식별자
- CAS
931-03-3- PubChem CID
- 101030
- DTXSID
DTXSID90900989- ChEMBL
CHEMBL79155- ChEBI
CHEBI:68076- UNII
- D4DY7P2L2D
- EC Number
- 635-094-8
- Nikkaji
- J457.360I
물성
구조 계산 물성
- XLogP
- 0.2
- 극성 표면적
- 53.1 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 8
- 형식 전하
- 0
- 복잡도
- 103
물리화학적 성질
- 녹는점
- 209 °C · 209°C
- 끓는 점
- 340.3 · 340.3±15.0 °C(Predicted)
- 밀도
- 1.383 · 1.383±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 물리적 상태
- powder to crystal
- 산도 계수 (pKa)
- 1 · pK1:4.453 (25°C)
- 색상
- White to Light orange to Yellow
- 수용성
- 물에 용해됩니다.
- BRN
- 108642 · 108642
- InChI
- 1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)
- InChIKey
- DOYOPBSXEIZLRE-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cc[nH]c1
화학적 성질
white to light yellow crystal powde
안전 및 규제
GHS 분류
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
안전 데이터
- wgk
- 3
- HS 번호
- 2933998090
- risk_code
- 22-36
- hazard_code
- Xn
- safety_code
- 26
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Pyrrole-3-carboxylic Acid is used in the preparation of isoindolinone compds. as cereblon inhibitors and GSPT1 degraders.
상·하류 제품 정보
상류 원료
공급사100 곳
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추가 설명
정의ChEBI: A pyrrolecarboxylic acid that is 1H-pyrrole substituted by a carboxy group at position 3. It has been isolated from Penicillium chrysogenum.
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