tert-butyl N-(5-aminopyridin-2-yl)carbamate

• ChemBase ID: 268936
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: C(=O)(Nc1ncc(N)cc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(cn1)N
• InChI: InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-8-5-4-7(11)6-12-8/h4-6H,11H2,1-3H3,(H,12,13,14)
• InChIKey: NHVPESPHUUFULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(5-aminopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(5-aminopyridin-2-yl)carbamate
• Synonyms: tert-butyl N-(5-aminopyridin-2-yl)carbamate; tert-Butyl (5-aminopyridin-2-yl)carbamate

Database IDs

• CAS Number: 220731-04-4
• MDL Number: MFCD11182697
• PubChem SID: 164324846
• PubChem CID: 22064440

CALCULATED PROPERTIES

• Acid pKa: 13.263652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4191427
• LogD (pH = 7.4): 1.4319003
• Log P: 1.4320661
• Molar Refractivity: 59.2072 cm^3
• Polarizability: 21.689323 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%; 95+%