1,2-oxazol-5-ylmethanamine hydrochloride

• ChemBase ID: 246135
• Molecular Formular: C4H7ClN2O
• Molecular Mass: 134.56418
• Monoisotopic Mass: 134.02469053
• SMILES: n1oc(cc1)CN.Cl
• Canonical SMILES: NCc1ccno1.Cl
• InChI: InChI=1S/C4H6N2O.ClH/c5-3-4-1-2-6-7-4;/h1-2H,3,5H2;1H
• InChIKey: PRNKBQWBHXELQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazol-5-ylmethanamine hydrochloride; (1,2-oxazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: 1,2-oxazol-5-ylmethanamine hydrochloride
• Synonyms: 1,2-oxazol-5-ylmethanamine hydrochloride; isoxazol-5-ylmethanamine hydrochloride; C-ISOXAZOL-5-YL-METHYLAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 401647-18-5; 440099-32-1
• MDL Number: MFCD06738817
• PubChem SID: 164302045
• PubChem CID: 18442593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8040605
• LogD (pH = 7.4): -1.1270664
• Log P: -0.6164392
• Molar Refractivity: 25.8509 cm^3
• Polarizability: 9.698669 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.927

Product Information

• Purity: 95%; 96%; 98%