tert-butyl N-[3-(6-hydroxypyridin-3-yl)phenyl]carbamate

• ChemBase ID: 290652
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: O=C(OC(C)(C)C)Nc1cccc(c2ccc(O)nc2)c1
• Canonical SMILES: O=C(OC(C)(C)C)Nc1cccc(c1)c1ccc(nc1)O
• InChI: InChI=1S/C16H18N2O3/c1-16(2,3)21-15(20)18-13-6-4-5-11(9-13)12-7-8-14(19)17-10-12/h4-10H,1-3H3,(H,17,19)(H,18,20)
• InChIKey: DLOAGQHHBWENCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(6-hydroxypyridin-3-yl)phenyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(6-hydroxypyridin-3-yl)phenyl]carbamate
• Synonyms: tert-Butyl (3-(6-hydroxypyridin-3-yl)phenyl)carbamate

Database IDs

• CAS Number: 1261974-19-9
• PubChem SID: 180676183
• PubChem CID: 53218275

CALCULATED PROPERTIES

• Acid pKa: 11.666612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6045363
• LogD (pH = 7.4): 3.6046274
• Log P: 3.6046522
• Molar Refractivity: 81.6239 cm^3
• Polarizability: 32.07631 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%