Indole-3-lactic acid

HCID 92904CAS 1821-52-9

기본 정보

표준 SMILES: O=C(O)C(O)Cc1c[nH]c2ccccc12
InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
분자식: C11H11NO3
평균 분자량: 205.21 g/mol
단동위원소 질량: 205.07389321

개요

3-(indol-3-yl)lactic acid is a hydroxy monocarboxylic acid that is lactic acid substituted by a 1H-indol-3-yl group at position 3. It is a metabolite of tryptophan. It has a role as a human metabolite. It is an indol-3-yl carboxylic acid and a hydroxy monocarboxylic acid. It is functionally related to a rac-lactic acid. It is a conjugate acid of a 3-(indol-3-yl)lactate.

이름 및 식별자

우선 이름: Indole-3-lactic acid
IUPAC: 2-hydroxy-3-(1H-indol-3-yl)propanoic acid
영어명: DL-Indole-3-lactic acid
분자식: C11H11NO3
분자량: 205.21

이름 및 동의어

Indole-3-lactic acid1821-52-9dl-Indole-3-lactic acid2-Hydroxy-3-(1H-indol-3-yl)propanoic acid3-(Indol-3-yl)lactic acidalpha-Hydroxy-1H-indole-3-propanoic acid5SW11R7M7M5-iHIPA5-hydroxyindolepropionic acidCHEBI:24813DTXSID70862758RefChem:790969

이름 더 보기

3-INDOLE-LACTIC ACIDDL-3-INDOLELACTIC ACIDIndolelacticacidindole-3-lacticacidIndole-3-lacticAcid>3-(indol-3-yl)lacticaci3-(3-INDOLYL)LACTIC ACIDDL-B-3-INDOLELACTIC ACIDω-(3-Indolyl)lactic acid

DTXCID90811480217-347-0Indolelactic acid832-97-3Indolelactate3-Indolelactic acid1H-Indole-3-propanoic acid, alpha-hydroxy-MFCD00005642

데이터베이스 식별자

CAS: 1821-52-9、832-97-3
PubChem CID: 92904
DTXSID: DTXSID70862758
ChEMBL: CHEMBL485011
ChEBI: CHEBI:24813
UNII: 5SW11R7M7M
EC Number: 212-627-9、217-347-0
Nikkaji: J101.661J

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 73.3 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 244

실험 및 물리화학적 성질

Collision Cross Section146.51 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점: 145 · 145-146 °C(lit.)
끓는 점: 477.3 · 477.3±30.0 °C(Predicted)
밀도: 1.428 · 1.428±0.06 g/cm3(Predicted)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.86 · 3.86±0.11(Predicted)
색상: 옅은 주황색에서 옅은 보라색까지
InChI: InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15)
InChIKey: XGILAAMKEQUXLS-UHFFFAOYSA-N
SMILES: C(O)(=O)C(O)CC1C2=C(NC=1)C=CC=C2

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 2933.99.9701

화학 및 산업

응용 분야 · 1건

용도DL-Indole-3-lactic Acid is used as a reagent in the synthesis of 2-hydroxy-1-(1H-indol-3-yl)-4-methylpentan-3-one which has weak antibacterial activity against 16 bacterial strains, including Escherichia coli, Bacillus subtilis and Staphylococcus aureus. DL-Indole-3-lactic Acid is also used in the preparation of Monatin, a natural sweet peptidomimetic.

공급사35 곳

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]

上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]

추가 설명

정의ChEBI: A hydroxy monocarboxylic acid that is lactic acid substituted by a 1H-indol-3-yl group at position 3. It is a metabolite of tryptophan.

연결된 노트

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