tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate

• ChemBase ID: 811983
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: N(C(=O)OC(C)(C)C)c1c2ccccc2c(cc1)O
• Canonical SMILES: O=C(OC(C)(C)C)Nc1ccc(c2c1cccc2)O
• InChI: InChI=1S/C15H17NO3/c1-15(2,3)19-14(18)16-12-8-9-13(17)11-7-5-4-6-10(11)12/h4-9,17H,1-3H3,(H,16,18)
• InChIKey: GDVXBLGVBZJTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-hydroxynaphthalen-1-yl)carbamate
• Synonyms: (4-HYDROXY-NAPHTHALEN-1-YL)-CARBAMIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 285984-22-7

CALCULATED PROPERTIES

• Acid pKa: 8.925057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5699563
• LogD (pH = 7.4): 3.557427
• Log P: 3.5701184
• Molar Refractivity: 74.7813 cm^3
• Polarizability: 29.53787 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%