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

• ChemBase ID: 266513
• Molecular Formular: C10H16ClN3O2
• Molecular Mass: 245.70594
• Monoisotopic Mass: 245.09310445
• SMILES: c1(C(=O)NC2CCNCC2)onc(c1)C.Cl
• Canonical SMILES: O=C(c1onc(c1)C)NC1CCNCC1.Cl
• InChI: InChI=1S/C10H15N3O2.ClH/c1-7-6-9(15-13-7)10(14)12-8-2-4-11-5-3-8;/h6,8,11H,2-5H2,1H3,(H,12,14);1H
• InChIKey: HNQQSOHSQYFGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(piperidin-4-yl)-1,2-oxazole-5-carboxamide hydrochloride
• IUPAC Traditional name: 3-methyl-N-(piperidin-4-yl)-1,2-oxazole-5-carboxamide hydrochloride
• Synonyms: 3-methyl-N-(piperidin-4-yl)-1,2-oxazole-5-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD15209688
• PubChem SID: 164322423
• PubChem CID: 47002723

CALCULATED PROPERTIES

• Acid pKa: 11.615483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.11292
• LogD (pH = 7.4): -3.4279008
• Log P: -1.0204386
• Molar Refractivity: 56.1005 cm^3
• Polarizability: 20.971167 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): -0.472

Product Information

• Purity: 95%