methyl 3-amino-2-methyl-3-phenylpropanoate hydrochloride

• ChemBase ID: 285976
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(C(=O)OC)(C(c1ccccc1)N)C.Cl
• Canonical SMILES: COC(=O)C(C(c1ccccc1)N)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-8(11(13)14-2)10(12)9-6-4-3-5-7-9;/h3-8,10H,12H2,1-2H3;1H
• InChIKey: NDNSCCABAQFBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-methyl-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-2-methyl-3-phenylpropanoate hydrochloride
• Synonyms: methyl 3-amino-2-methyl-3-phenylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD21602682
• PubChem SID: 180671507
• PubChem CID: 72124936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3120711
• LogD (pH = 7.4): 0.07202872
• Log P: 1.5626577
• Molar Refractivity: 54.3292 cm^3
• Polarizability: 21.822779 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 1.399

Product Information

• Purity: 95%