methyl 3-amino-2,2-dimethyl-3-phenylpropanoate hydrochloride

• ChemBase ID: 239293
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(C(=O)OC)(C(c1ccccc1)N)(C)C.Cl
• Canonical SMILES: COC(=O)C(C(c1ccccc1)N)(C)C.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-12(2,11(14)15-3)10(13)9-7-5-4-6-8-9;/h4-8,10H,13H2,1-3H3;1H
• InChIKey: WZSIDDCDYAZFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378715
• PubChem SID: 164295203
• PubChem CID: 14426986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7723748
• LogD (pH = 7.4): 0.5754761
• Log P: 2.118672
• Molar Refractivity: 58.8302 cm^3
• Polarizability: 23.666048 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.798

Product Information

• Purity: 95%