N-[(2S)-1,4-dihydroxybutan-2-yl]benzamide

• ChemBase ID: 280814
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(N[C@@H](CCO)CO)c1ccccc1
• Canonical SMILES: OCC[C@H](NC(=O)c1ccccc1)CO
• InChI: InChI=1S/C11H15NO3/c13-7-6-10(8-14)12-11(15)9-4-2-1-3-5-9/h1-5,10,13-14H,6-8H2,(H,12,15)/t10-/m0/s1
• InChIKey: HDOSGIOHZHZDEH-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1,4-dihydroxybutan-2-yl]benzamide
• IUPAC Traditional name: N-[(2S)-1,4-dihydroxybutan-2-yl]benzamide
• Synonyms: N-[(1S)-3-hydroxy-1-(hydroxymethyl)propyl]benzamide

Database IDs

• MDL Number: MFCD09863825
• PubChem SID: 180666345
• PubChem CID: 2133730

CALCULATED PROPERTIES

• Acid pKa: 14.75023
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.21291554
• LogD (pH = 7.4): -0.21291506
• Log P: -0.21291503
• Molar Refractivity: 57.1533 cm^3
• Polarizability: 21.783075 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.159

Product Information

• Purity: 95%