methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

• ChemBase ID: 18776
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)OC)N.Cl
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)N.Cl
• InChI: InChI=1S/C12H14N2O2.ClH/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;1H/t10-;/m0./s1
• InChIKey: XNFNGGQRDXFYMM-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
• Synonyms: L-Tryptophan methyl ester hydrochloride; L-TRYPTOPHAN METHYL ESTER HYDROCHLORIDE; H-Trp-OMe HCl; (S)-2-Amino-3-(1H-indol-3-yl)-propionic acid methyl ester hydrochloride; L-色氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 7524-52-9
• EC Number: 231-385-5
• MDL Number: MFCD00066134
• Beilstein Number: 4240280
• PubChem SID: 160982083; 24862436; 24889923
• PubChem CID: 2734891

CALCULATED PROPERTIES

• Acid pKa: 16.14567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.10108825
• LogD (pH = 7.4): 1.1988137
• Log P: 1.3222711
• Molar Refractivity: 60.9719 cm^3
• Polarizability: 25.196924 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~220 °C (dec.); 217-219°C; 218-220 °C(lit.)
• Optical Rotation: [α]20/D +18±1°, c = 3% in methanol; [α]20/D +18°, c = 5 in methanol

Safety Information

• Storage Condition: 0°C
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (AT); 95+%; 98%
• Grade: puriss.
• Empirical Formula (Hill Notation): C12H14N2O2 · HCl

DETAILS

MP Biomedicals - 02103155

Hydrochloride
Crystalline

Sigma Aldrich - 364517

Packaging
25 g in poly bottle
5 g in glass bottle