3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase ID: 252076
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c12cc(NC(=O)CCCl)ccc1OCCO2
• Canonical SMILES: ClCCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H12ClNO3/c12-4-3-11(14)13-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7H,3-6H2,(H,13,14)
• InChIKey: YHRDEJFGHGFMHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• Synonyms: 3-chloro-N-2,3-dihydro-1,4-benzodioxin-6-ylpropanamide

Database IDs

• CAS Number: 42477-08-7
• MDL Number: MFCD02655040
• PubChem SID: 164307986
• PubChem CID: 5084887

CALCULATED PROPERTIES

• Acid pKa: 14.244669
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4984453
• LogD (pH = 7.4): 1.4984452
• Log P: 1.4984453
• Molar Refractivity: 61.331 cm^3
• Polarizability: 23.247805 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.769

Product Information

• Purity: 95%