1,2-oxazole-3,5-diamine hydrochloride

• ChemBase ID: 266243
• Molecular Formular: C3H6ClN3O
• Molecular Mass: 135.55224
• Monoisotopic Mass: 135.01993951
• SMILES: c1c(onc1N)N.Cl
• Canonical SMILES: Nc1onc(c1)N.Cl
• InChI: InChI=1S/C3H5N3O.ClH/c4-2-1-3(5)7-6-2;/h1H,5H2,(H2,4,6);1H
• InChIKey: IHYLSNSWJLSXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazole-3,5-diamine hydrochloride
• IUPAC Traditional name: 1,2-oxazole-3,5-diamine hydrochloride
• Synonyms: 1,2-oxazole-3,5-diamine hydrochloride

Database IDs

• MDL Number: MFCD16040004
• PubChem SID: 164322153
• PubChem CID: 12842108

CALCULATED PROPERTIES

• Acid pKa: 15.857306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6421013
• LogD (pH = 7.4): -0.6363855
• Log P: -0.6363121
• Molar Refractivity: 26.4676 cm^3
• Polarizability: 8.681726 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): -0.583

Product Information

• Purity: 95%