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

• ChemBase ID: 244952
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: C12(Oc3c(O1)ccc(c3)NC(=O)CCl)CCCCC2
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)OC1(O2)CCCCC1
• InChI: InChI=1S/C14H16ClNO3/c15-9-13(17)16-10-4-5-11-12(8-10)19-14(18-11)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2,(H,16,17)
• InChIKey: YOOKAYCLVJDOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06382864
• PubChem SID: 164300862
• PubChem CID: 2474318

CALCULATED PROPERTIES

• Acid pKa: 13.484646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.103718
• LogD (pH = 7.4): 3.1037178
• Log P: 3.103718
• Molar Refractivity: 73.0416 cm^3
• Polarizability: 28.020653 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.422

Product Information

• Purity: 95%