5-(aminomethyl)-1,2-oxazole-3-carboxylic acid hydrochloride

• ChemBase ID: 266959
• Molecular Formular: C5H7ClN2O3
• Molecular Mass: 178.57368
• Monoisotopic Mass: 178.01451977
• SMILES: c1(noc(c1)CN)C(=O)O.Cl
• Canonical SMILES: NCc1onc(c1)C(=O)O.Cl
• InChI: InChI=1S/C5H6N2O3.ClH/c6-2-3-1-4(5(8)9)7-10-3;/h1H,2,6H2,(H,8,9);1H
• InChIKey: YFJGQKFHUAYAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid hydrochloride
• Synonyms: 5-(aminomethyl)-1,2-oxazole-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD16040104
• PubChem SID: 164322869
• PubChem CID: 47002883

CALCULATED PROPERTIES

• Acid pKa: 3.814985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8337872
• LogD (pH = 7.4): -2.978473
• Log P: -2.8338501
• Molar Refractivity: 32.7351 cm^3
• Polarizability: 12.186903 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -2.971

Product Information

• Purity: 95%