1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperazine dihydrochloride

• ChemBase ID: 256381
• Molecular Formular: C10H19Cl2N3O
• Molecular Mass: 268.18336
• Monoisotopic Mass: 267.0905176
• SMILES: c1(c(onc1C)C)CN1CCNCC1.Cl.Cl
• Canonical SMILES: Cc1onc(c1CN1CCNCC1)C.Cl.Cl
• InChI: InChI=1S/C10H17N3O.2ClH/c1-8-10(9(2)14-12-8)7-13-5-3-11-4-6-13;;/h11H,3-7H2,1-2H3;2*1H
• InChIKey: CDMFODORDMENTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10686874
• PubChem SID: 164312291
• PubChem CID: 42933684

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0674303
• LogD (pH = 7.4): -1.7459325
• Log P: 0.074191116
• Molar Refractivity: 56.5393 cm^3
• Polarizability: 21.365442 Å^3
• Polar Surface Area: 41.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.292

Product Information

• Purity: 95%