2-propoxybenzamide

• ChemBase ID: 177016
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: c1(ccccc1C(=O)N)OCCC
• Canonical SMILES: CCCOc1ccccc1C(=O)N
• InChI: InChI=1S/C10H13NO2/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h3-6H,2,7H2,1H3,(H2,11,12)
• InChIKey: FAVIQMSTEFBUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propoxybenzamide
• IUPAC Traditional name: benzamide, o-propoxy-
• Synonyms: Propenzamide; Reuprosal; o-Propoxybenazamide; 2-Propoxybenzamide

Database IDs

• CAS Number: 59643-84-4
• PubChem SID: 164232926
• PubChem CID: 43051

CALCULATED PROPERTIES

• Acid pKa: 13.683381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5455451
• LogD (pH = 7.4): 1.5455453
• Log P: 1.5455452
• Molar Refractivity: 50.8722 cm^3
• Polarizability: 19.36232 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Crystalline Needles
• Melting Point: 94-96°C