3-hydroxy-N-(2-hydroxyethyl)naphthalene-2-carboxamide

• ChemBase ID: 76565
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: O=C(c1c(cc2ccccc2c1)O)NCCO
• Canonical SMILES: OCCNC(=O)c1cc2ccccc2cc1O
• InChI: InChI=1S/C13H13NO3/c15-6-5-14-13(17)11-7-9-3-1-2-4-10(9)8-12(11)16/h1-4,7-8,15-16H,5-6H2,(H,14,17)
• InChIKey: VYHNSPUVKZPCDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-(2-hydroxyethyl)naphthalene-2-carboxamide
• IUPAC Traditional name: 3-hydroxy-N-(2-hydroxyethyl)naphthalene-2-carboxamide
• Synonyms: 3-Hydroxy-N-(2-hydroxyethyl)-2-naphthamide; 2-Hydroxy-3-[(2-hydroxyethyl)carbamoyl]naphthalene

Database IDs

• MDL Number: MFCD00021642
• PubChem SID: 162041469
• PubChem CID: 66722

CALCULATED PROPERTIES

• Acid pKa: 7.965017
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6918966
• LogD (pH = 7.4): 1.5896734
• Log P: 1.6933717
• Molar Refractivity: 64.7565 cm^3
• Polarizability: 25.567656 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant