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

• ChemBase ID: 44735
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1(c(NC(=O)OC(C)(C)C)cncc1)C(=O)O
• Canonical SMILES: O=C(Nc1cnccc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H14N2O4/c1-11(2,3)17-10(16)13-8-6-12-5-4-7(8)9(14)15/h4-6H,1-3H3,(H,13,16)(H,14,15)
• InChIKey: ZZXUPXUHQHTUNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}pyridine-4-carboxylic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]pyridine-4-carboxylic acid
• Synonyms: 3-[(tert-Butoxycarbonyl)amino]isonicotinic acid

Database IDs

• CAS Number: 179024-65-8
• MDL Number: MFCD03427723
• PubChem SID: 162049498
• PubChem CID: 21201523

CALCULATED PROPERTIES

• Acid pKa: 3.5409346
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6658052
• LogD (pH = 7.4): -2.0506105
• Log P: 1.1584849
• Molar Refractivity: 61.4495 cm^3
• Polarizability: 22.948168 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 280 (dec) °C; 280°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%