2-chloro-1-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase ID: 117783
• Molecular Formular: C9H14ClNO3
• Molecular Mass: 219.66536
• Monoisotopic Mass: 219.06622099
• SMILES: N1(C(=O)CCl)CCC2(CC1)OCCO2
• Canonical SMILES: ClCC(=O)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C9H14ClNO3/c10-7-8(12)11-3-1-9(2-4-11)13-5-6-14-9/h1-7H2
• InChIKey: BLUGCRZMJSMHFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}ethanone
• Synonyms: 2-chloro-1-{1,4-dioxa-8-azaspiro[4.5]decan-8-yl}ethan-1-one; 8-(chloroacetyl)-1,4-dioxa-8-azaspiro[4.5]decane

Database IDs

• MDL Number: MFCD01269885
• PubChem SID: 162102767
• PubChem CID: 43831640

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.618198
• LogD (pH = 7.4): 0.618198
• Log P: 0.618198
• Molar Refractivity: 50.9103 cm^3
• Polarizability: 20.4022 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.985
• Hydrophobicity(logP): -0.867

Product Information

• Purity: 95%; 95+%