tert-butyl N-[5-(aminomethyl)pyridin-3-yl]carbamate

• ChemBase ID: 815444
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: N(C(=O)OC(C)(C)C)c1cncc(c1)CN
• Canonical SMILES: NCc1cncc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-9-4-8(5-12)6-13-7-9/h4,6-7H,5,12H2,1-3H3,(H,14,15)
• InChIKey: OTXAUSMKLLZKEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[5-(aminomethyl)pyridin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[5-(aminomethyl)pyridin-3-yl]carbamate
• Synonyms: tert-butyl 5-(aminomethyl)pyridin-3-ylcarbamate

Database IDs

• CAS Number: 1017793-23-5

CALCULATED PROPERTIES

• Acid pKa: 12.296481
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1298525
• LogD (pH = 7.4): -0.86600906
• Log P: 0.79230297
• Molar Refractivity: 62.6667 cm^3
• Polarizability: 23.89527 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%