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

• ChemBase ID: 816159
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(C(=O)O)(c1ccc(cc1)C(C)C)N
• Canonical SMILES: NC(c1ccc(cc1)C(C)C)C(=O)O
• InChI: InChI=1S/C11H15NO2/c1-7(2)8-3-5-9(6-4-8)10(12)11(13)14/h3-7,10H,12H2,1-2H3,(H,13,14)
• InChIKey: UTHDNBNSZXJSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[4-(propan-2-yl)phenyl]acetic acid
• IUPAC Traditional name: amino(4-isopropylphenyl)acetic acid
• Synonyms: AMINO(4-ISOPROPYLPHENYL)ACETIC ACID

Database IDs

• CAS Number: 126746-20-1

CALCULATED PROPERTIES

• Acid pKa: 2.4699132
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.22604726
• LogD (pH = 7.4): -0.23910002
• Log P: -0.22619227
• Molar Refractivity: 54.5521 cm^3
• Polarizability: 21.486515 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%