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

• ChemBase ID: 802206
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: N(C(=O)OC(C)(C)C)c1nccc(c1)CCN
• Canonical SMILES: NCCc1ccnc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-10-8-9(4-6-13)5-7-14-10/h5,7-8H,4,6,13H2,1-3H3,(H,14,15,16)
• InChIKey: GTEMCAJNZKUBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(2-aminoethyl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(2-aminoethyl)pyridin-2-yl]carbamate
• Synonyms: TERT-BUTYL [4-(2-AMINOETHYL)PYRIDIN-2-YL]CARBAMATE

Database IDs

• CAS Number: 190189-67-4

CALCULATED PROPERTIES

• Acid pKa: 12.906735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.346591
• LogD (pH = 7.4): -0.5698309
• Log P: 1.6754217
• Molar Refractivity: 67.7352 cm^3
• Polarizability: 25.662241 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%