N-(1,5-dihydroxypentan-2-yl)benzamide

• ChemBase ID: 797265
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(ccccc1)C(=O)NC(CO)CCCO
• Canonical SMILES: OCCCC(NC(=O)c1ccccc1)CO
• InChI: InChI=1S/C12H17NO3/c14-8-4-7-11(9-15)13-12(16)10-5-2-1-3-6-10/h1-3,5-6,11,14-15H,4,7-9H2,(H,13,16)
• InChIKey: PSGWJXIMZBGAFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,5-dihydroxypentan-2-yl)benzamide
• IUPAC Traditional name: N-(1,5-dihydroxypentan-2-yl)benzamide
• Synonyms: N-(1,5-Dihydroxypentan-2-yl)benzaMide

Database IDs

• CAS Number: 100370-35-2

CALCULATED PROPERTIES

• Acid pKa: 14.755941
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.30444744
• LogD (pH = 7.4): 0.30444762
• Log P: 0.30444762
• Molar Refractivity: 61.7979 cm^3
• Polarizability: 23.618477 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%