3-{[(tert-butoxy)carbonyl]amino}-2-methoxypyridine-4-carboxylic acid

• ChemBase ID: 65713
• Molecular Formular: C12H16N2O5
• Molecular Mass: 268.26584
• Monoisotopic Mass: 268.10592162
• SMILES: c1cnc(c(c1C(=O)O)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1nccc(c1NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C12H16N2O5/c1-12(2,3)19-11(17)14-8-7(10(15)16)5-6-13-9(8)18-4/h5-6H,1-4H3,(H,14,17)(H,15,16)
• InChIKey: IYOAARLPVFRFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-2-methoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-2-methoxypyridine-4-carboxylic acid
• Synonyms: 3-(tert-Butoxycarbonylamino)-2-methoxyisonicotinic acid

Database IDs

• CAS Number: 870997-82-3
• MDL Number: MFCD22199249
• PubChem SID: 162031452
• PubChem CID: 67244605

CALCULATED PROPERTIES

• Acid pKa: 3.472973
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.2572768
• LogD (pH = 7.4): -1.622556
• Log P: 1.7609037
• Molar Refractivity: 68.2262 cm^3
• Polarizability: 25.508675 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%