2-chloro-N-{1,4-dioxaspiro[4.5]decan-8-yl}acetamide

• ChemBase ID: 260650
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: C12(OCCO1)CCC(NC(=O)CCl)CC2
• Canonical SMILES: ClCC(=O)NC1CCC2(CC1)OCCO2
• InChI: InChI=1S/C10H16ClNO3/c11-7-9(13)12-8-1-3-10(4-2-8)14-5-6-15-10/h8H,1-7H2,(H,12,13)
• InChIKey: SXWDERBJDCRJQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1,4-dioxaspiro[4.5]decan-8-yl}acetamide
• IUPAC Traditional name: 2-chloro-N-{1,4-dioxaspiro[4.5]decan-8-yl}acetamide
• Synonyms: 2-chloro-N-{1,4-dioxaspiro[4.5]decan-8-yl}acetamide

Database IDs

• MDL Number: MFCD17976960
• PubChem SID: 164316560
• PubChem CID: 50988895

CALCULATED PROPERTIES

• Acid pKa: 13.029637
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6109246
• LogD (pH = 7.4): 0.61092377
• Log P: 0.61092466
• Molar Refractivity: 56.021 cm^3
• Polarizability: 22.221285 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.105

Product Information

• Purity: 95%