3-hydroxy-N-propylbenzamide

• ChemBase ID: 267109
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(c1cc(O)ccc1)NCCC
• Canonical SMILES: CCCNC(=O)c1cccc(c1)O
• InChI: InChI=1S/C10H13NO2/c1-2-6-11-10(13)8-4-3-5-9(12)7-8/h3-5,7,12H,2,6H2,1H3,(H,11,13)
• InChIKey: BGOKXRSVSLGTAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-N-propylbenzamide
• IUPAC Traditional name: 3-hydroxy-N-propylbenzamide
• Synonyms: 3-hydroxy-N-propylbenzamide

Database IDs

• MDL Number: MFCD11130580
• PubChem SID: 164323019
• PubChem CID: 18916285

CALCULATED PROPERTIES

• Acid pKa: 8.825399
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6231229
• LogD (pH = 7.4): 1.6074239
• Log P: 1.6233273
• Molar Refractivity: 51.2866 cm^3
• Polarizability: 19.28926 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.591

Product Information

• Purity: 95%