methyl[(1,2-oxazol-5-yl)methyl]amine hydrochloride

• ChemBase ID: 799301
• Molecular Formular: C5H9ClN2O
• Molecular Mass: 148.59076
• Monoisotopic Mass: 148.0403406
• SMILES: Cl.N(C)Cc1oncc1
• Canonical SMILES: CNCc1ccno1.Cl
• InChI: InChI=1S/C5H8N2O.ClH/c1-6-4-5-2-3-7-8-5;/h2-3,6H,4H2,1H3;1H
• InChIKey: MMBKDOICYQXOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1,2-oxazol-5-yl)methyl]amine hydrochloride
• IUPAC Traditional name: methyl(1,2-oxazol-5-ylmethyl)amine hydrochloride
• Synonyms: Isoxazol-5-ylmethyl-methyl-amine hydrochloride

Database IDs

• CAS Number: 1187927-44-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6324146
• LogD (pH = 7.4): -0.89877
• Log P: -0.18385883
• Molar Refractivity: 30.6255 cm^3
• Polarizability: 11.529297 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%