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

• ChemBase ID: 278522
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: c1(c(c(ccc1)C)C)[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: Cc1c([C@@H](CC(=O)O)N)cccc1C.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-7-4-3-5-9(8(7)2)10(12)6-11(13)14;/h3-5,10H,6,12H2,1-2H3,(H,13,14);1H/t10-;/m1./s1
• InChIKey: MOUAPJAKNSHTKS-HNCPQSOCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12759185
• PubChem SID: 164334432
• PubChem CID: 54594908

CALCULATED PROPERTIES

• Acid pKa: 4.244893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38103983
• LogD (pH = 7.4): -0.3631402
• Log P: -0.36274967
• Molar Refractivity: 55.068 cm^3
• Polarizability: 21.412422 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.757

Product Information

• Purity: 95%