3-amino-3-(3,4-dimethylphenyl)propanoic acid

• ChemBase ID: 35442
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(C(=O)O)C(c1cc(c(cc1)C)C)N
• Canonical SMILES: OC(=O)CC(c1ccc(c(c1)C)C)N
• InChI: InChI=1S/C11H15NO2/c1-7-3-4-9(5-8(7)2)10(12)6-11(13)14/h3-5,10H,6,12H2,1-2H3,(H,13,14)
• InChIKey: OMZFHHOURLYJMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3,4-dimethylphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3,4-dimethylphenyl)propanoic acid
• Synonyms: 3-Amino-3-(3,4-dimethylphenyl)propanoic acid

Database IDs

• MDL Number: MFCD02663197
• PubChem SID: 160998749
• PubChem CID: 4016986

CALCULATED PROPERTIES

• Acid pKa: 4.240845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38088864
• LogD (pH = 7.4): -0.36308578
• Log P: -0.3627378
• Molar Refractivity: 55.068 cm^3
• Polarizability: 21.41215 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false