2-amino-3-(3,5-dimethylphenyl)propanoic acid hydrochloride

• ChemBase ID: 271103
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C(=O)(C(Cc1cc(cc(c1)C)C)N)O.Cl
• Canonical SMILES: NC(C(=O)O)Cc1cc(C)cc(c1)C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-7-3-8(2)5-9(4-7)6-10(12)11(13)14;/h3-5,10H,6,12H2,1-2H3,(H,13,14);1H
• InChIKey: YBISSEMJDVQWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3,5-dimethylphenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(3,5-dimethylphenyl)propanoic acid hydrochloride
• Synonyms: 2-amino-3-(3,5-dimethylphenyl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD17977071
• PubChem SID: 164327013
• PubChem CID: 50988153

CALCULATED PROPERTIES

• Acid pKa: 2.6740882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15747772
• LogD (pH = 7.4): -0.16050048
• Log P: -0.15720817
• Molar Refractivity: 55.1987 cm^3
• Polarizability: 21.414621 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 267 - 269°C
• Hydrophobicity(logP): -0.558

Product Information

• Purity: 95%