methyl 2-amino-3-phenylpropanoate hydrochloride

• ChemBase ID: 131964
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: COC(=O)C(Cc1ccccc1)N.Cl
• Canonical SMILES: COC(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-13-10(12)9(11)7-8-5-3-2-4-6-8;/h2-6,9H,7,11H2,1H3;1H
• InChIKey: SWVMLNPDTIFDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: methyl 2-amino-3-phenylpropanoate hydrochloride
• Synonyms: methyl 2-amino-3-phenylpropanoate hydrochloride; H-DL-Phe-OMe.HCl; DL-Phenylalanine methyl ester hydrochloride; DL-苯基丙氨酸甲酯盐酸盐

Database IDs

• CAS Number: 5619-07-8
• EC Number: 227-049-2
• MDL Number: MFCD00066113
• Beilstein Number: 3597947
• PubChem SID: 162226241
• PubChem CID: 3084017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24576107
• LogD (pH = 7.4): 1.087451
• Log P: 1.2235091
• Molar Refractivity: 49.8854 cm^3
• Polarizability: 19.982523 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C; ca 160°C dec.
• Hydrophobicity(logP): 1.199

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%
• Salt Data: HCl