1,2-oxazol-3-ylmethanamine hydrochloride

• ChemBase ID: 238583
• Molecular Formular: C4H7ClN2O
• Molecular Mass: 134.56418
• Monoisotopic Mass: 134.02469053
• SMILES: n1c(cco1)CN.Cl
• Canonical SMILES: NCc1ccon1.Cl
• InChI: InChI=1S/C4H6N2O.ClH/c5-3-4-1-2-7-6-4;/h1-2H,3,5H2;1H
• InChIKey: WMXMOAZXQDREPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-oxazol-3-ylmethanamine hydrochloride; (1,2-oxazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: 1,2-oxazol-3-ylmethanamine hydrochloride
• Synonyms: 1,2-oxazol-3-ylmethanamine hydrochloride; C-ISOXAZOL-3-YL-METHYLAMINE HYDROCHLORIDE

Database IDs

• CAS Number: 131052-58-9
• MDL Number: MFCD06738790
• PubChem SID: 164294493
• PubChem CID: 44607651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.921042
• LogD (pH = 7.4): -1.2335033
• Log P: -0.45496845
• Molar Refractivity: 25.4512 cm^3
• Polarizability: 9.698683 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%; 98%