2-amino-4-[(tert-butoxy)carbonyl]pyridine-3-carboxylic acid

• ChemBase ID: 293433
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: C(=O)(OC(C)(C)C)c1ccnc(c1C(=O)O)N
• Canonical SMILES: O=C(c1ccnc(c1C(=O)O)N)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)6-4-5-13-8(12)7(6)9(14)15/h4-5H,1-3H3,(H2,12,13)(H,14,15)
• InChIKey: JPSQWPJMIUJXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[(tert-butoxy)carbonyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-4-(tert-butoxycarbonyl)pyridine-3-carboxylic acid
• Synonyms: 4-Boc-Aminonicotinic acid

Database IDs

• CAS Number: 171178-34-0
• MDL Number: MFCD03427724
• PubChem SID: 180678964
• PubChem CID: 56923796

CALCULATED PROPERTIES

• Acid pKa: 3.4331477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8092759
• LogD (pH = 7.4): -0.91908187
• Log P: 1.4226987
• Molar Refractivity: 62.0021 cm^3
• Polarizability: 22.942333 Å^3
• Polar Surface Area: 102.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%