(5-ethyl-1,2-oxazol-3-yl)methanamine hydrochloride

• ChemBase ID: 37936
• Molecular Formular: C6H11ClN2O
• Molecular Mass: 162.61734
• Monoisotopic Mass: 162.05599066
• SMILES: n1oc(cc1CN)CC.Cl
• Canonical SMILES: CCc1onc(c1)CN.Cl
• InChI: InChI=1S/C6H10N2O.ClH/c1-2-6-3-5(4-7)8-9-6;/h3H,2,4,7H2,1H3;1H
• InChIKey: CKPDODLFNLXDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-ethyl-1,2-oxazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-ethyl-1,2-oxazol-3-yl)methanamine hydrochloride
• Synonyms: [(5-Ethylisoxazol-3-yl)methyl]amine hydrochloride

Database IDs

• MDL Number: MFCD22041639
• PubChem SID: 161001243
• PubChem CID: 70789245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2219017
• LogD (pH = 7.4): -0.53801084
• Log P: 0.26711527
• Molar Refractivity: 35.1249 cm^3
• Polarizability: 13.287781 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false