3-amino-3-(4-tert-butylphenyl)propanoic acid

• ChemBase ID: 42422
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(C(=O)O)C(c1ccc(C(C)(C)C)cc1)N
• Canonical SMILES: NC(c1ccc(cc1)C(C)(C)C)CC(=O)O
• InChI: InChI=1S/C13H19NO2/c1-13(2,3)10-6-4-9(5-7-10)11(14)8-12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)
• InChIKey: QVTSIUCKEVJNGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-tert-butylphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-tert-butylphenyl)propanoic acid
• Synonyms: 3-Amino-3-[4-(tert-butyl)phenyl]propanoic acid; 3-amino-3-(4-tert-butylphenyl)propanoic acid

Database IDs

• CAS Number: 282524-82-7
• MDL Number: MFCD02153019
• PubChem SID: 162047185
• PubChem CID: 595659

CALCULATED PROPERTIES

• Acid pKa: 4.267158
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13622509
• LogD (pH = 7.4): 0.1550268
• Log P: 0.15544182
• Molar Refractivity: 63.6515 cm^3
• Polarizability: 25.171791 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242 °C; 240-242°C
• Hydrophobicity(logP): 0.171

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 98%