hydrogen methyl 2-amino-3-phenylpropanoate chloride

• ChemBase ID: 286753
• Molecular Formular: C10H13ClNO2-
• Molecular Mass: 214.66872
• Monoisotopic Mass: 214.06348134
• SMILES: c1c(CC(N)C(=O)OC)cccc1.[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/p-1
• InChIKey: SWVMLNPDTIFDDY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen methyl 2-amino-3-phenylpropanoate chloride
• IUPAC Traditional name: hydrogen methyl 2-amino-3-phenylpropanoate chloride
• Synonyms: L-Phenylalanine methyl ester hydrochloride

Database IDs

• CAS Number: 7524-50-7
• MDL Number: MFCD00012489
• PubChem SID: 180672284
• PubChem CID: 67904184

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

Product Information

• Purity: 98%