tert-butyl N-[3-(aminomethyl)pyridin-2-yl]carbamate

• ChemBase ID: 814911
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: N(C(=O)OC(C)(C)C)c1ncccc1CN
• Canonical SMILES: NCc1cccnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-9-8(7-12)5-4-6-13-9/h4-6H,7,12H2,1-3H3,(H,13,14,15)
• InChIKey: YPNVVPJRVWGFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(aminomethyl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(aminomethyl)pyridin-2-yl]carbamate
• Synonyms: tert-butyl 3-(aminomethyl)pyridin-2-ylcarbamate

Database IDs

• CAS Number: 1060801-11-7

CALCULATED PROPERTIES

• Acid pKa: 12.812485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3868059
• LogD (pH = 7.4): 0.14839058
• Log P: 1.3867605
• Molar Refractivity: 62.9802 cm^3
• Polarizability: 23.898373 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%