2-(dimethylamino)-2-phenylpropanoic acid hydrochloride

• ChemBase ID: 268768
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(C(=O)O)(N(C)C)(c1ccccc1)C.Cl
• Canonical SMILES: CN(C(c1ccccc1)(C(=O)O)C)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-11(10(13)14,12(2)3)9-7-5-4-6-8-9;/h4-8H,1-3H3,(H,13,14);1H
• InChIKey: NGHYMZQPXJLQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-(dimethylamino)-2-phenylpropanoic acid hydrochloride
• Synonyms: 2-(dimethylamino)-2-phenylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD16817431
• PubChem SID: 164324678
• PubChem CID: 50988472

CALCULATED PROPERTIES

• Acid pKa: 1.7003618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69252
• LogD (pH = 7.4): -0.6941397
• Log P: -0.69252723
• Molar Refractivity: 55.1439 cm^3
• Polarizability: 21.56518 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.615

Product Information

• Purity: 95%