octahydropiperazino[1,2-c][1,3]oxazin-6-one hydrochloride

• ChemBase ID: 244942
• Molecular Formular: C7H13ClN2O2
• Molecular Mass: 192.64332
• Monoisotopic Mass: 192.06655535
• SMILES: C1(=O)N2C(CCO1)CNCC2.Cl
• Canonical SMILES: O=C1OCCC2N1CCNC2.Cl
• InChI: InChI=1S/C7H12N2O2.ClH/c10-7-9-3-2-8-5-6(9)1-4-11-7;/h6,8H,1-5H2;1H
• InChIKey: YYUUDUVCZRISRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydropiperazino[1,2-c][1,3]oxazin-6-one hydrochloride
• IUPAC Traditional name: hexahydro-1H-piperazino[1,2-c][1,3]oxazin-6-one hydrochloride
• Synonyms: octahydropiperazino[1,2-c][1,3]oxazin-6-one hydrochloride

Database IDs

• MDL Number: MFCD22741281
• PubChem SID: 164300852
• PubChem CID: 71757624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.9254906
• LogD (pH = 7.4): -1.1971128
• Log P: -0.5513716
• Molar Refractivity: 39.2049 cm^3
• Polarizability: 15.636697 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.123

Product Information

• Purity: 95%