3-amino-3-(3-methylphenyl)propanoic acid

• ChemBase ID: 35918
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(C(=O)O)C(c1cc(ccc1)C)N
• Canonical SMILES: OC(=O)CC(c1cccc(c1)C)N
• InChI: InChI=1S/C10H13NO2/c1-7-3-2-4-8(5-7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
• InChIKey: HMLYKNGYKKJNLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(3-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(3-methylphenyl)propanoic acid
• Synonyms: 3-Amino-3-(3-methylphenyl)propanoic acid

Database IDs

• CAS Number: 68208-17-3
• MDL Number: MFCD01871312
• PubChem SID: 160999225
• PubChem CID: 2764298

CALCULATED PROPERTIES

• Acid pKa: 4.145562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8906579
• LogD (pH = 7.4): -0.8766029
• Log P: -0.8761195
• Molar Refractivity: 50.0268 cm^3
• Polarizability: 19.64838 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 219 - 221°C
• Hydrophobicity(logP): -1.156

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%