3-amino-3-[4-(propan-2-yl)phenyl]propanoic acid

• ChemBase ID: 15873
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(C(=O)O)C(c1ccc(cc1)C(C)C)N
• Canonical SMILES: NC(c1ccc(cc1)C(C)C)CC(=O)O
• InChI: InChI=1S/C12H17NO2/c1-8(2)9-3-5-10(6-4-9)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
• InChIKey: XRDCVKSGZNDEDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(propan-2-yl)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-isopropylphenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-isopropylphenyl)propanoic acid; 3-amino-3-[4-(propan-2-yl)phenyl]propanoic acid; 3-Amino-3-(4-isopropylphenyl)propionic acid

Database IDs

• CAS Number: 117391-53-4
• MDL Number: MFCD02663184
• PubChem SID: 160979180
• PubChem CID: 2764291

CALCULATED PROPERTIES

• Acid pKa: 4.232161
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16232441
• LogD (pH = 7.4): -0.14501998
• Log P: -0.14458284
• Molar Refractivity: 59.1764 cm^3
• Polarizability: 23.32992 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C; 243 °C
• Hydrophobicity(logP): -0.228

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%
• Classification: Derivatives & analogs of Natural Compounds