3-(3-인돌릴)-2-옥소프로판산
Indole-3-pyruvic acid
기본 정보
- CAS
392-12-1- 표준 SMILES
O=C(O)C(=O)Cc1c[nH]c2ccccc12- InChIKey
RSTKLPZEZYGQPY-UHFFFAOYSA-N- 분자식
- C11H9NO3
- 평균 분자량
- 203.19 g/mol
- 단동위원소 질량
- 203.05824315
개요
3-(indol-3-yl)pyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an indol-3-yl carboxylic acid and a 2-oxo monocarboxylic acid. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-(indol-3-yl)pyruvate.
이름 및 식별자
- 우선 이름
- Indole-3-pyruvic acid
- IUPAC
- 3-(1H-indol-3-yl)-2-oxopropanoic acid
- 현지명
- 3-(3-인돌릴)-2-옥소프로판산
- 영어명
- 3-(3-Indolyl)-2-oxopropanoic acid
- 분자식
- C11H9NO3
- 분자량
- 203.19
이름 및 동의어
Indole-3-pyruvic acid392-12-1indolepyruvateindol-3-yl pyruvic acid1H-Indole-3-propanoic acid, alpha-oxo-alpha-Oxo-1H-indole-3-propanoic acidDTXSID30420534QM0LT13A8NSC-888743-(1H-indol-3-yl)-2-oxidanylidene-propanoic acidDTXCID1022053RefChem:790954
이름 더 보기
3-(3-인돌릴)-2-옥소프로판산indole-3-pyruvicIndole-3-pyrubateTIMTEC-BB SBB003515INDOLE PYRUVIC ACID3-INDOLEPYRUVIC ACIDb-Indolepyruvic acid
206-874-13-(1H-Indol-3-yl)-2-oxopropanoic acidIndole-3-pyruvateIndolepyruvic acid3-Indolylpyruvic acid3-(indol-3-yl)pyruvic acidIndolyl-3-pyruvate3-(3-Indolyl)-2-oxopropanoic acid
데이터베이스 식별자
- CAS
392-12-1- PubChem CID
- 803
- DTXSID
DTXSID3042053- ChEMBL
CHEMBL485012
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 70.2 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 277
실험 및 물리화학적 성질
Collision Cross Section
141.6 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3042053]
138.82 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
137.6 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
137.8 Ų [M-H]-
물리화학적 성질
- 녹는점
- 215 °C · 215 °C (dec.)(lit.)
- 끓는 점
- 341.49 °C · 341.49°C (rough estimate)
- 밀도
- 1.2621 · 1.2621 (rough estimate)
- 굴절률
- 1.495 · 1.4950 (estimate)
- 저장 조건
- -20 °C · -20°C
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 2.61 · 2.61±0.54(Predicted)
- 색상
- 연노랑
- BRN
- 172966 · 172966
- InChI
- 1S/C11H9NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,12H,5H2,(H,14,15)
- InChIKey
- RSTKLPZEZYGQPY-UHFFFAOYSA-N
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
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 40 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 CategoriesSkin Irrit. 2 (100%)
안전 데이터
- wgk
- 3
- rtecs
- NM1880000
- HS 번호
- 2933998090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- F 고인화성물질
- 8-10-23
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
MeSH Pharmacological Classification
Drugs used to prevent SEIZURES or reduce their severity.
Agents that alleviate ANXIETY, tension, and ANXIETY DISORDERS, promote sedation, and have a calming effect without affecting clarity of consciousness or neurologic conditions. ADRENERGIC BETA-ANTAGONISTS are commonly used in the symptomatic treatment of anxiety but are not included here.
Substances that eliminate free radicals. Among other effects, they protect PANCREATIC ISLETS against damage by CYTOKINES and prevent myocardial and pulmonary REPERFUSION INJURY.
응용 분야
용도Indole-3-pyruvic acid can be used:As a precursor for the synthesis of chromopyrrolic acid by a heme-containing enzyme.As a reactant in the Biginelli-like scaffold syntheses.
상·하류 제품 정보
하류 제품
추가 설명
정의ChEBI: A 2-oxo monocarboxylic acid that is pyruvic acid substituted by a 1H-indol-3-yl group at position 3. It has been found in Lycopersicon esculentum
관련 반응
48건
화합물 노트
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