tert-butyl N-(6-aminopyridin-2-yl)carbamate

• ChemBase ID: 51774
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: C(=O)(Nc1nc(N)ccc1)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(n1)N)OC(C)(C)C
• InChI: InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)13-8-6-4-5-7(11)12-8/h4-6H,1-3H3,(H3,11,12,13,14)
• InChIKey: KEKAANXUQSMDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(6-aminopyridin-2-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(6-aminopyridin-2-yl)carbamate
• Synonyms: tert-Butyl N-(6-amino-2-pyridinyl)carbamate; tert-Butyl 6-aminopyridin-2-ylcarbamate

Database IDs

• CAS Number: 322690-31-3
• MDL Number: MFCD09037865
• PubChem SID: 162056537
• PubChem CID: 45092083

CALCULATED PROPERTIES

• Acid pKa: 12.900983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7678553
• LogD (pH = 7.4): 2.022057
• Log P: 2.0265236
• Molar Refractivity: 59.5207 cm^3
• Polarizability: 21.689869 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%