3-(2,4-dichlorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride

• ChemBase ID: 61871
• Molecular Formular: C13H15Cl3N2O2
• Molecular Mass: 337.6294
• Monoisotopic Mass: 336.01991077
• SMILES: N1(C(=O)OC2(C1)CCNCC2)c1c(cc(cc1)Cl)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)N1CC2(OC1=O)CCNCC2.Cl
• InChI: InChI=1S/C13H14Cl2N2O2.ClH/c14-9-1-2-11(10(15)7-9)17-8-13(19-12(17)18)3-5-16-6-4-13;/h1-2,7,16H,3-6,8H2;1H
• InChIKey: JLFDTXFYLLEYIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride
• IUPAC Traditional name: 3-(2,4-dichlorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride
• Synonyms: 3-(2,4-dichlorophenyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one hydrochloride; 3-(2,4-Dichlorophenyl)-1-oxa-3,8-diazaspiro-[4.5]decan-2-one hydrochloride

Database IDs

• MDL Number: MFCD20921587
• PubChem SID: 162027610
• PubChem CID: 66545181

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9205462
• LogD (pH = 7.4): -0.21744986
• Log P: 2.2984047
• Molar Refractivity: 73.3471 cm^3
• Polarizability: 29.001076 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290 - 292 °C; 290-292°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%