1'-(2-chloroacetyl)-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoxaline]-3'-one

• ChemBase ID: 252161
• Molecular Formular: C14H15ClN2O2
• Molecular Mass: 278.7341
• Monoisotopic Mass: 278.08220541
• SMILES: N1(C2(C(=O)Nc3c1cccc3)CCCC2)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2ccccc2NC(=O)C21CCCC2
• InChI: InChI=1S/C14H15ClN2O2/c15-9-12(18)17-11-6-2-1-5-10(11)16-13(19)14(17)7-3-4-8-14/h1-2,5-6H,3-4,7-9H2,(H,16,19)
• InChIKey: BTIMCYNWXHLWGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2-chloroacetyl)-3',4'-dihydro-1'H-spiro[cyclopentane-1,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1'-(2-chloroacetyl)-4'H-spiro[cyclopentane-1,2'-quinoxaline]-3'-one
• Synonyms: 1'-(chloroacetyl)-1',4'-dihydro-3'H-spiro[cyclopentane-1,2'-quinoxalin]-3'-one

Database IDs

• MDL Number: MFCD08246120
• PubChem SID: 164308071
• PubChem CID: 9207780

CALCULATED PROPERTIES

• Acid pKa: 12.100587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1342545
• LogD (pH = 7.4): 2.1342463
• Log P: 2.1342545
• Molar Refractivity: 73.547 cm^3
• Polarizability: 27.856707 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.474

Product Information

• Purity: 95%