N-[(1R,3R)-3-hydroxycyclohexyl]benzamide

• ChemBase ID: 170239
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1CC[C@H](C[C@@H]1O)NC(=O)c1ccccc1
• Canonical SMILES: O[C@@H]1CCC[C@H](C1)NC(=O)c1ccccc1
• InChI: InChI=1S/C13H17NO2/c15-12-8-4-7-11(9-12)14-13(16)10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2,(H,14,16)/t11-,12-/m1/s1
• InChIKey: BYHCFBWCQDHOMN-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-hydroxycyclohexyl]benzamide
• IUPAC Traditional name: N-[(1R,3R)-3-hydroxycyclohexyl]benzamide
• Synonyms: rac-trans-[3-Hydroxycyclohexyl]benzamide

Database IDs

• PubChem SID: 164226149
• PubChem CID: 11252971

CALCULATED PROPERTIES

• Acid pKa: 14.849232
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.387319
• LogD (pH = 7.4): 1.3873202
• Log P: 1.3873202
• Molar Refractivity: 62.6732 cm^3
• Polarizability: 24.098278 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Off-white Solid

Safety Information

• Storage Condition: Refrigerator