methyl 5-{[(tert-butoxy)carbonyl]amino}pyridine-3-carboxylate

• ChemBase ID: 63685
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: n1cc(cc(C(=O)OC)c1)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)c1cncc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(16)14-9-5-8(6-13-7-9)10(15)17-4/h5-7H,1-4H3,(H,14,16)
• InChIKey: DWQMWYMMDOSOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(tert-butoxy)carbonyl]amino}pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-[(tert-butoxycarbonyl)amino]pyridine-3-carboxylate
• Synonyms: Methyl 5-(tert-butoxycarbonylamino)nicotinate

Database IDs

• CAS Number: 168618-38-0
• MDL Number: MFCD12026421
• PubChem SID: 162029424
• PubChem CID: 18945232

CALCULATED PROPERTIES

• Acid pKa: 12.179368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6696917
• LogD (pH = 7.4): 1.6700007
• Log P: 1.6700115
• Molar Refractivity: 66.2186 cm^3
• Polarizability: 25.012972 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%