1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine hydrate dihydrochloride

• ChemBase ID: 256719
• Molecular Formular: C8H18Cl2N4O2
• Molecular Mass: 273.16012
• Monoisotopic Mass: 272.0806812
• SMILES: n1c(onc1C)CN1CCNCC1.Cl.Cl.O
• Canonical SMILES: Cc1noc(n1)CN1CCNCC1.O.Cl.Cl
• InChI: InChI=1S/C8H14N4O.2ClH.H2O/c1-7-10-8(13-11-7)6-12-4-2-9-3-5-12;;;/h9H,2-6H2,1H3;2*1H;1H2
• InChIKey: VAVILGWSPGEFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine hydrate dihydrochloride
• IUPAC Traditional name: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine hydrate dihydrochloride
• Synonyms: 1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperazine dihydrochloride hydrate

Database IDs

• MDL Number: MFCD11099453
• PubChem SID: 164312629
• PubChem CID: 42940260

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3844924
• LogD (pH = 7.4): -1.9844416
• Log P: -0.17661081
• Molar Refractivity: 49.9236 cm^3
• Polarizability: 18.755083 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.504

Product Information

• Purity: 95%