1-(5-methyl-1,2-oxazole-4-carbonyl)piperazine hydrochloride

• ChemBase ID: 261134
• Molecular Formular: C9H14ClN3O2
• Molecular Mass: 231.67936
• Monoisotopic Mass: 231.07745438
• SMILES: c1(C(=O)N2CCNCC2)c(onc1)C.Cl
• Canonical SMILES: O=C(c1cnoc1C)N1CCNCC1.Cl
• InChI: InChI=1S/C9H13N3O2.ClH/c1-7-8(6-11-14-7)9(13)12-4-2-10-3-5-12;/h6,10H,2-5H2,1H3;1H
• InChIKey: MFAOZNABENEVKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,2-oxazole-4-carbonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(5-methyl-1,2-oxazole-4-carbonyl)piperazine hydrochloride
• Synonyms: 5-methyl-4-(piperazin-1-ylcarbonyl)-1,2-oxazole hydrochloride

Database IDs

• MDL Number: MFCD12912798
• PubChem SID: 164317044
• PubChem CID: 45791716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9745939
• LogD (pH = 7.4): -1.2607034
• Log P: -0.7005834
• Molar Refractivity: 52.2769 cm^3
• Polarizability: 19.142729 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.476

Product Information

• Purity: 95%