tert-butyl N-[2-(aminomethyl)pyridin-4-yl]carbamate

• ChemBase ID: 804544
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: N(C(=O)OC(C)(C)C)c1cc(ncc1)CN
• Canonical SMILES: NCc1nccc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-8-4-5-13-9(6-8)7-12/h4-6H,7,12H2,1-3H3,(H,13,14,15)
• InChIKey: INTNEUYNPHHOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[2-(aminomethyl)pyridin-4-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[2-(aminomethyl)pyridin-4-yl]carbamate
• Synonyms: (2-AMINOMETHYL-PYRIDIN-4-YL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 887579-50-2

CALCULATED PROPERTIES

• Acid pKa: 12.715866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8064148
• LogD (pH = 7.4): -0.1940752
• Log P: 0.8737749
• Molar Refractivity: 62.1445 cm^3
• Polarizability: 23.89465 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%