tert-butyl N-[4-(2-hydroxypyridin-3-yl)phenyl]carbamate

• ChemBase ID: 290653
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: O=C(OC(C)(C)C)Nc1ccc(c2cccnc2O)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1cccnc1O)OC(C)(C)C
• InChI: InChI=1S/C16H18N2O3/c1-16(2,3)21-15(20)18-12-8-6-11(7-9-12)13-5-4-10-17-14(13)19/h4-10H,1-3H3,(H,17,19)(H,18,20)
• InChIKey: NJFAIABOYAHIPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(2-hydroxypyridin-3-yl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(2-hydroxypyridin-3-yl)phenyl]carbamate
• Synonyms: tert-Butyl (4-(2-hydroxypyridin-3-yl)phenyl)carbamate

Database IDs

• CAS Number: 1261896-32-5
• PubChem SID: 180676184
• PubChem CID: 53218278

CALCULATED PROPERTIES

• Acid pKa: 11.553651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6044374
• LogD (pH = 7.4): 3.6046193
• Log P: 3.6046522
• Molar Refractivity: 81.6239 cm^3
• Polarizability: 32.080894 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%