2-chloro-N-{spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl}propanamide

• ChemBase ID: 253888
• Molecular Formular: C15H18ClNO3
• Molecular Mass: 295.76132
• Monoisotopic Mass: 295.09752112
• SMILES: C12(Oc3c(O1)ccc(NC(=O)C(Cl)C)c3)CCCCC2
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc2c(c1)OC1(O2)CCCCC1
• InChI: InChI=1S/C15H18ClNO3/c1-10(16)14(18)17-11-5-6-12-13(9-11)20-15(19-12)7-3-2-4-8-15/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,18)
• InChIKey: AHRPZVGMUBGAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl}propanamide
• IUPAC Traditional name: 2-chloro-N-{spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl}propanamide
• Synonyms: 2-chloro-N-{spiro[1,3-benzodioxole-2,1'-cyclohexane]}propanamide

Database IDs

• MDL Number: MFCD14705556
• PubChem SID: 164309798
• PubChem CID: 47002120

CALCULATED PROPERTIES

• Acid pKa: 13.356506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6724823
• LogD (pH = 7.4): 3.6724818
• Log P: 3.6724823
• Molar Refractivity: 77.5355 cm^3
• Polarizability: 29.852974 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.951

Product Information

• Purity: 95%