1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid

HCID 98285CAS 42438-90-4

기본 정보

표준 SMILES: O=C(O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: FSNCEEGOMTYXKY-UHFFFAOYSA-N
분자식: C12H12N2O2
평균 분자량: 216.24 g/mol
단동위원소 질량: 216.08987762

개요

1,2,3,4-tetrahydro-beta-carboline-3-carboxylic acid is a member of the class of beta-carbolines that is 1,2,3,4-tetrahydro-beta-carboline substituted at position 3 by a carboxy group. It has a role as a plant metabolite, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It is an alpha-amino acid, an aromatic amino acid and a beta-carboline alkaloid.

이름 및 식별자

우선 이름: 1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid
IUPAC: 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

이름 및 동의어

6052-68-21,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acidCCRIS 6486CK2W5X3J2KNSC 96912NSC-96912CHEBI:91151DTXSID401032096THBC-CARefChem:410551DTXCID308930882,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

이름 더 보기

2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acidMFCD00204332Tetrahydro-beta-carboline-3-carboxylic acidL-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acidTryptophan EP Impurity HH-D-Tpi-OH;D-1,2,3,4-Tetrahydro-beta-carboline-3-carboxylic acid;D-Tryptoline-3-carboxylic acid;D-1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole-3-carboxylic acid1,2,3,4-tetrahydrobeta-carboline-3-carboxylic acid

데이터베이스 식별자

CAS: 42438-90-4、6052-68-2
PubChem CID: 98285
DTXSID: DTXSID401032096
ChEMBL: CHEMBL149177
ChEBI: CHEBI:91151
UNII: CK2W5X3J2K
EC Number: 621-804-3
Nikkaji: J314.695B

물성

구조 계산 물성

XLogP: -1.2
극성 표면적: 65.1 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 295

실험 및 물리화학적 성질

Melting Point282 - 284 °C

Physical DescriptionSolid

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.