6-amino-3-(4-tert-butylphenyl)pyridine-2-carboxylic acid

• ChemBase ID: 291004
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: O=C(O)c1nc(N)ccc1c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Nc1ccc(c(n1)C(=O)O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C16H18N2O2/c1-16(2,3)11-6-4-10(5-7-11)12-8-9-13(17)18-14(12)15(19)20/h4-9H,1-3H3,(H2,17,18)(H,19,20)
• InChIKey: IZXQXFLABGLKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-3-(4-tert-butylphenyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-amino-3-(4-tert-butylphenyl)pyridine-2-carboxylic acid
• Synonyms: 6-Amino-3-(4-(tert-butyl)phenyl)picolinic acid

Database IDs

• CAS Number: 1261913-25-0
• PubChem SID: 180676535
• PubChem CID: 53229431

CALCULATED PROPERTIES

• Acid pKa: 1.5799195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6597229
• LogD (pH = 7.4): 1.1629028
• Log P: 1.6729597
• Molar Refractivity: 79.6013 cm^3
• Polarizability: 31.147577 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%