3-amino-2-[(4-methylphenyl)methyl]propanoic acid

• ChemBase ID: 813229
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)(C(CN)Cc1ccc(cc1)C)O
• Canonical SMILES: NCC(C(=O)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C11H15NO2/c1-8-2-4-9(5-3-8)6-10(7-12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
• InChIKey: VAVGSOFCGOOZRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(4-methylphenyl)methyl]propanoic acid
• IUPAC Traditional name: 3-amino-2-[(4-methylphenyl)methyl]propanoic acid
• Synonyms: 3-AMINO-2-(4-METHYLBENZYL)PROPANOIC ACID

Database IDs

• CAS Number: 682803-13-0

CALCULATED PROPERTIES

• Acid pKa: 4.1963205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5555156
• LogD (pH = 7.4): -0.5390322
• Log P: -0.53893983
• Molar Refractivity: 55.0145 cm^3
• Polarizability: 21.492104 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%