N-(2-aminoethyl)-1,2-oxazole-5-carboxamide hydrochloride

• ChemBase ID: 246407
• Molecular Formular: C6H10ClN3O2
• Molecular Mass: 191.6155
• Monoisotopic Mass: 191.04615426
• SMILES: c1(C(=O)NCCN)oncc1.Cl
• Canonical SMILES: NCCNC(=O)c1ccno1.Cl
• InChI: InChI=1S/C6H9N3O2.ClH/c7-2-4-8-6(10)5-1-3-9-11-5;/h1,3H,2,4,7H2,(H,8,10);1H
• InChIKey: JFLDQZVIQVDBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminoethyl)-1,2-oxazole-5-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-aminoethyl)-1,2-oxazole-5-carboxamide hydrochloride
• Synonyms: N-(2-aminoethyl)-1,2-oxazole-5-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD23144299
• PubChem SID: 164302317
• PubChem CID: 71757981

CALCULATED PROPERTIES

• Acid pKa: 11.4213915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.40654
• LogD (pH = 7.4): -3.2123299
• Log P: -1.4648751
• Molar Refractivity: 39.3024 cm^3
• Polarizability: 14.458121 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.84

Product Information

• Purity: 95%