2-chloro-N-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}acetamide

• ChemBase ID: 257580
• Molecular Formular: C14H10ClNO2
• Molecular Mass: 259.6877
• Monoisotopic Mass: 259.04000625
• SMILES: c12oc3c(c1ccc(c2)NC(=O)CCl)cccc3
• Canonical SMILES: ClCC(=O)Nc1ccc2c(c1)oc1c2cccc1
• InChI: InChI=1S/C14H10ClNO2/c15-8-14(17)16-9-5-6-11-10-3-1-2-4-12(10)18-13(11)7-9/h1-7H,8H2,(H,16,17)
• InChIKey: BKVOMTTWZLOIDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}acetamide
• Synonyms: 2-chloro-N-dibenzo[b,d]furan-3-ylacetamide

Database IDs

• MDL Number: MFCD11505494
• PubChem SID: 164313490
• PubChem CID: 26435283

CALCULATED PROPERTIES

• Acid pKa: 12.973915
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9263012
• LogD (pH = 7.4): 2.9263003
• Log P: 2.9263012
• Molar Refractivity: 70.843 cm^3
• Polarizability: 28.925785 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.718

Product Information

• Purity: 95%