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

• ChemBase ID: 118881
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c12c(OCO1)ccc(c2)CNC(=O)CCCl
• Canonical SMILES: ClCCC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H12ClNO3/c12-4-3-11(14)13-6-8-1-2-9-10(5-8)16-7-15-9/h1-2,5H,3-4,6-7H2,(H,13,14)
• InChIKey: VRLGPQPRRWYMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03362889
• PubChem SID: 162098533
• PubChem CID: 5237749

CALCULATED PROPERTIES

• Acid pKa: 13.446329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3154508
• LogD (pH = 7.4): 1.3154505
• Log P: 1.3154509
• Molar Refractivity: 59.1947 cm^3
• Polarizability: 23.253616 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.552

Product Information

• Purity: 95+%