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

• ChemBase ID: 810549
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: N(C(=O)OC(C)(C)C)c1c(nccc1)CN
• Canonical SMILES: NCc1ncccc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-8-5-4-6-13-9(8)7-12/h4-6H,7,12H2,1-3H3,(H,14,15)
• InChIKey: QOSXKEVUNZWVFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(aminomethyl)pyridin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(aminomethyl)pyridin-3-yl]carbamate
• Synonyms: (2-AMINOMETHYL-3-PYRIDINYL) CARBAMIC ACID, 1,1-DIMETHYLETHYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 12.1741085
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5220773
• LogD (pH = 7.4): 0.17174721
• Log P: 0.8737749
• Molar Refractivity: 62.1445 cm^3
• Polarizability: 23.896284 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%