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

• ChemBase ID: 238177
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: C12(Oc3c(O1)ccc(c3)NC(=O)CCl)CCCC2
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)OC1(O2)CCCC1
• InChI: InChI=1S/C13H14ClNO3/c14-8-12(16)15-9-3-4-10-11(7-9)18-13(17-10)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,15,16)
• InChIKey: UJSQKWVYPRKDCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655128
• PubChem SID: 164294087
• PubChem CID: 3296138

CALCULATED PROPERTIES

• Acid pKa: 13.484646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6591494
• LogD (pH = 7.4): 2.6591492
• Log P: 2.6591494
• Molar Refractivity: 68.4406 cm^3
• Polarizability: 26.191027 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.863

Product Information

• Purity: 95%