1,3-oxazol-4-ylmethanamine hydrochloride

• ChemBase ID: 78052
• Molecular Formular: C4H7ClN2O
• Molecular Mass: 134.56418
• Monoisotopic Mass: 134.02469053
• SMILES: o1cc(nc1)CN.Cl
• Canonical SMILES: NCc1cocn1.Cl
• InChI: InChI=1S/C4H6N2O.ClH/c5-1-4-2-7-3-6-4;/h2-3H,1,5H2;1H
• InChIKey: AFADDGJWYGIXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazol-4-ylmethanamine hydrochloride
• IUPAC Traditional name: 1,3-oxazol-4-ylmethanamine hydrochloride
• Synonyms: (1,3-Oxazol-4-yl)methylamine hydrochloride; 4-(Aminomethyl)-1,3-oxazole hydrochloride, tech; 4-Oxazolemethanamine hydrochloride

Database IDs

• CAS Number: 1072806-60-0
• MDL Number: MFCD08437648
• PubChem SID: 162042886
• PubChem CID: 45790028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.314529
• LogD (pH = 7.4): -1.6235253
• Log P: -0.8776225
• Molar Refractivity: 24.7186 cm^3
• Polarizability: 9.694505 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%