N-(2H-1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide

• ChemBase ID: 72360
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(NCc1cc2c(OCO2)cc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H12ClNO3/c1-7(12)11(14)13-5-8-2-3-9-10(4-8)16-6-15-9/h2-4,7H,5-6H2,1H3,(H,13,14)
• InChIKey: GRPAJUMMFAXDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
• Synonyms: N-(1,3-Benzodioxol-5-ylmethyl)-2-chloropropanamide

Database IDs

• PubChem SID: 162104129
• PubChem CID: 4460367

CALCULATED PROPERTIES

• Acid pKa: 12.436509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6472024
• LogD (pH = 7.4): 1.6471988
• Log P: 1.6472024
• Molar Refractivity: 58.9892 cm^3
• Polarizability: 23.257069 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT