5-Bromo-DL-tryptophan

HCID 96735CAS 6548-09-0

기본 정보

표준 SMILES: NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIKey: KZDNJQUJBMDHJW-UHFFFAOYSA-N
분자식: C11H11BrN2O2
평균 분자량: 283.12 g/mol
단동위원소 질량: 282.00038969

개요

5-bromotryptophan is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is a bromoamino acid, a tryptophan derivative, a bromoindole and a non-proteinogenic alpha-amino acid. It is a tautomer of a 5-bromotryptophan zwitterion.

이름 및 식별자

우선 이름: 5-Bromo-DL-tryptophan
IUPAC: 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
영어명: 5-Bromo-DL-tryptophan
분자식: C11H11BrN2O2
분자량: 283.12

이름 및 동의어

5-Bromo-DL-tryptophan6548-09-02-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid5-BromotryptophanCHEBI:133686DTXSID908639042-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate5-BrTrpRefChem:534143DTXCID30812476229-464-4MFCD00005648

이름 더 보기

H-5-BROMO-DL-TRP-OHTIMTEC-BB SBB003013DL-5-BROMOTRYPTOPHANTryptophan, 5-bromo-5-BROMO-DL-TRYPTOPHAN 99%5-Bromo-DL-tryptophan,99%

5-bromo-tryptophanH-Trp(5-Br)-OH2-amino-3-(5-bromoindol-3-yl)propanoic acidEINECS 229-464-4H-DL-Trp(5-Br)-OHSCHEMBL3077765-Bromo-DL-tryptophan, 99%CHEMBL513050

데이터베이스 식별자

CAS: 6548-09-0
PubChem CID: 96735
DTXSID: DTXSID90863904
ChEMBL: CHEMBL513050
ChEBI: CHEBI:133686
EC Number: 229-464-4
Nikkaji: J268.727E

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 79.1 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 16
형식 전하: 0
복잡도: 275

물리화학적 성질

녹는점: 264 °C · 264 °C (dec.) (lit.)
끓는 점: 495.8 · 495.8±45.0 °C(Predicted)
밀도: 1.704 · 1.704
굴절률: 1.541 · 1.5410 (estimate)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 2.21 · 2.21±0.10(Predicted)
물리적 상태: 미세 결정성 분말
색상: 미색부터 밝은 베이지까지
InChI: 1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
InChIKey: KZDNJQUJBMDHJW-UHFFFAOYSA-N
SMILES: NC(Cc1c[nH]c2ccc(Br)cc12)C(O)=O

화학적 성질

off-white to light beige fine crystalline 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)

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