L-Tryptophan, methyl ester

HCID 77980CAS 4299-70-1

기본 정보

표준 SMILES: COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: KCUNTYMNJVXYKZ-JTQLQIEISA-N
분자식: C12H14N2O2
평균 분자량: 218.25 g/mol
단동위원소 질량: 218.10552769

이름 및 식별자

우선 이름: L-Tryptophan, methyl ester
IUPAC: methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
영어명: methyl L-tryptophanate
분자식: C12H14N2O2
분자량: 218.25

이름 및 동의어

4299-70-1L-Tryptophan methyl esterL-Tryptophan, methyl esterEINECS 224-309-7DTXSID30884057RefChem:798154DTXCID901023529Methyl L-tryptophanate(S)-methyl 2-amino-3-(1H-indol-3-yl)propanoateTryptophan methyl esterMFCD08144704L-Tryptophane methyl ester

이름 더 보기

(S)-Tryptophan methyl estermethyl L-tryptophanate USP/EP/BPTryptophan methyl ester hydrochloride3-(1H-Indole-3-yl)-L-alanine methyl ester(αS)-α-Amino-1H-indole-3-propanoic acid methyl ester(2S)-2-Amino-3-(1H-indole-3-yl)propionic acid methyl ester(2S)-2-Amino-3-(1H-indole-3-yl)propanoic acid methyl ester

methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoateTryptophan, methyl ester, L-(S)-2-Amino-3-(1H-indol-3-yl)-propionic acid methyl estertryptophan methylesterTrp-OMeTadalafil Impurity PH-L-Trp-OMeTrp-OCH3

데이터베이스 식별자

CAS: 4299-70-1
PubChem CID: 77980
DTXSID: DTXSID30884057
ChEMBL: CHEMBL55830
UNII: ZP5C4VEH76
EC Number: 224-309-7
Nikkaji: J205.692E

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 68.1 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 16
형식 전하: 0
복잡도: 257

물리화학적 성질

녹는점: 91 · 91-92℃
끓는 점: 391 ℃ · 391℃
밀도: 1.245 · 1.245
인화점: 190 ℃ · 190℃
산도 계수 (pKa): 17.02 · 17.02±0.30(Predicted)
물리적 상태: solid
InChI: 1S/C12H14N2O2/c1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11/h2-5,7,10,14H,6,13H2,1H3/t10-/m0/s1
InChIKey: KCUNTYMNJVXYKZ-JTQLQIEISA-N
SMILES: COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
EPA: L-Tryptophan, methyl ester (4299-70-1)

안전 및 규제

안전 데이터

wgk: WGK 3
tsca: TSCA listed
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationL-Tryptophan, methyl ester: INACTIVE

응용 분야 · 1건

용도L-Tryptophan Methyl Ester is the acidic-free form of L-Tryptophan Methyl Ester Hydrochloride (T895010), which is an amino acid derivative that may be used to prepare the corresponding amino acid amide L-Trytophanamide Hydrochloride. Also, it is an intermediate used in the synthesis of (1S,3S)-1-(1,3-Benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic Acid Methyl Ester (B200020), which is a Tadalafil (T004500) derivative and used in the preparation of pyrazinopyridoindole derivatives for their PDE5 inhibitory activity.