tert-butyl N-[6-(2-aminoethyl)pyridin-2-yl]carbamate

• ChemBase ID: 802205
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: N(C(=O)OC(C)(C)C)c1nc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(n1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-10-6-4-5-9(14-10)7-8-13/h4-6H,7-8,13H2,1-3H3,(H,14,15,16)
• InChIKey: MMUMKEOHDJZUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[6-(2-aminoethyl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[6-(2-aminoethyl)pyridin-2-yl]carbamate
• Synonyms: TERT-BUTYL 6-(2-AMINOETHYL)PYRIDIN-2-YLCARBAMATE

Database IDs

• CAS Number: 400776-37-6

CALCULATED PROPERTIES

• Acid pKa: 12.9136305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2911835
• LogD (pH = 7.4): -0.42222044
• Log P: 1.7052451
• Molar Refractivity: 67.1574 cm^3
• Polarizability: 25.664135 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%