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

• ChemBase ID: 796122
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: N(C(=O)OC(C)(C)C)c1nccc(c1)CCO
• Canonical SMILES: OCCc1ccnc(c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O3/c1-12(2,3)17-11(16)14-10-8-9(5-7-15)4-6-13-10/h4,6,8,15H,5,7H2,1-3H3,(H,13,14,16)
• InChIKey: ZFPZSDRSZRSVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(2-hydroxyethyl)pyridin-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(2-hydroxyethyl)pyridin-2-yl]carbamate
• Synonyms: tert-Butyl (4-(2-hydroxyethyl)pyridin-2-yl)carbaMate

Database IDs

• CAS Number: 1220627-15-5

CALCULATED PROPERTIES

• Acid pKa: 12.904215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7678999
• LogD (pH = 7.4): 1.7821177
• Log P: 1.7823035
• Molar Refractivity: 66.0777 cm^3
• Polarizability: 24.775763 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%