5-methyl-N-(piperidin-4-yl)-1,2-oxazole-4-carboxamide hydrochloride

• ChemBase ID: 266494
• Molecular Formular: C10H16ClN3O2
• Molecular Mass: 245.70594
• Monoisotopic Mass: 245.09310445
• SMILES: c1(C(=O)NC2CCNCC2)c(onc1)C.Cl
• Canonical SMILES: O=C(c1cnoc1C)NC1CCNCC1.Cl
• InChI: InChI=1S/C10H15N3O2.ClH/c1-7-9(6-12-15-7)10(14)13-8-2-4-11-5-3-8;/h6,8,11H,2-5H2,1H3,(H,13,14);1H
• InChIKey: UAELGCJYVHILGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-(piperidin-4-yl)-1,2-oxazole-4-carboxamide hydrochloride
• IUPAC Traditional name: 5-methyl-N-(piperidin-4-yl)-1,2-oxazole-4-carboxamide hydrochloride
• Synonyms: 5-methyl-N-(piperidin-4-yl)-1,2-oxazole-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD15209683
• PubChem SID: 164322404
• PubChem CID: 47002718

CALCULATED PROPERTIES

• Acid pKa: 13.362926
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9647753
• LogD (pH = 7.4): -3.2804449
• Log P: -0.74457294
• Molar Refractivity: 56.7812 cm^3
• Polarizability: 20.970205 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): -0.812

Product Information

• Purity: 95%