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

• ChemBase ID: 83998
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: [nH]1cc(c2ccccc12)C[C@@H](C(=O)OCC)N.Cl
• Canonical SMILES: CCOC(=O)[C@H](Cc1c[nH]c2c1cccc2)N.Cl
• InChI: InChI=1S/C13H16N2O2.ClH/c1-2-17-13(16)11(14)7-9-8-15-12-6-4-3-5-10(9)12;/h3-6,8,11,15H,2,7,14H2,1H3;1H/t11-;/m0./s1
• InChIKey: PESYCVVSLYSXAK-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate hydrochloride
• Synonyms: ethyl 2-amino-3-(1H-indol-3-yl)propanoate, hydrochloride; L-TRYPTOPHAN ETHYL ESTER HYDROCHLORIDE; Ethyl L-tryptophanate hydrochloride; (S)-tryptophan ethyl ester hydrochloride; L-Tryptophan ethyl ester hydrochloride; L-色氨酸乙酯 盐酸盐

Database IDs

• CAS Number: 2899-28-7; 7479-05-2
• EC Number: 220-786-0
• MDL Number: MFCD00038993
• Beilstein Number: 3919010
• PubChem SID: 24889919; 162071114
• PubChem CID: 134519

CALCULATED PROPERTIES

• Acid pKa: 16.14567
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.25603005
• LogD (pH = 7.4): 1.5557034
• Log P: 1.679079
• Molar Refractivity: 65.7205 cm^3
• Polarizability: 27.042406 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-225 °C (dec.)
• Optical Rotation: [α]20/D +10±1°, c = 2% in H2O

Safety Information

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

Product Information

• Purity: ≥99.0% (AT); 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C13H16N2O2 · HCl

DETAILS

MP Biomedicals - 02103152

Hydrochloride
Purity: 99%
Crystalline

Sigma Aldrich - 93690

Packaging
5 g in glass bottle