3-(3-인돌릴)-2-옥소프로판산

Indole-3-pyruvic acid

HCID 803CAS 392-12-1

기본 정보

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 acidDTXSID30420531H-Indole-3-propanoic acid, alpha-oxo-alpha-Oxo-1H-indole-3-propanoic acid4QM0LT13A8NSC-88874DTXCID10220533-(1H-indol-3-yl)-2-oxidanylidene-propanoic acidRefChem: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-pyruvate3-Indolylpyruvic acidIndolepyruvic 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
ChEBI
CHEBI:29750
UNII
4QM0LT13A8
EC Number
206-874-1
Nikkaji
J39.033J

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

실험 및 물리화학적 성질

Collision Cross Section · 4건

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)

화학적 성질

light beige to light brown powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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

화학 및 산업

약리 정보

MeSH Pharmacological Classification · 3건

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

공급사50 곳

上海康恩博医药科技有限公司17510465506 · [email protected]
上海策嵘生物科技有限公司[email protected]
艾吉析科技(上海)有限公司17717235263 · [email protected]
南京修合医药科技有限公司19848384152 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

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

연결된 노트

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