3-amino-3-(2-methylphenyl)propanoic acid

• ChemBase ID: 35917
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(C(c1c(C)cccc1)N)C(=O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1C)N
• InChI: InChI=1S/C10H13NO2/c1-7-4-2-3-5-8(7)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)
• InChIKey: GORGZFRGYDIRJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(2-methylphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(2-methylphenyl)propanoic acid
• Synonyms: 3-Amino-3-(2-methylphenyl)propanoic acid

Database IDs

• CAS Number: 68208-16-2
• MDL Number: MFCD01871311
• PubChem SID: 160999224
• PubChem CID: 2764297

CALCULATED PROPERTIES

• Acid pKa: 4.1494823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8907741
• LogD (pH = 7.4): -0.8766708
• Log P: -0.87613684
• Molar Refractivity: 50.0268 cm^3
• Polarizability: 19.648624 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C; 240 - 241 °C
• Hydrophobicity(logP): -1.206

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%