1,2-oxazol-3-ylmethanamine

• ChemBase ID: 285956
• Molecular Formular: C4H6N2O
• Molecular Mass: 98.10324
• Monoisotopic Mass: 98.04801282
• SMILES: n1c(cco1)CN
• Canonical SMILES: NCc1ccon1
• InChI: InChI=1S/C4H6N2O/c5-3-4-1-2-7-6-4/h1-2H,3,5H2
• InChIKey: NRYCMMCUURADTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 131052-58-9
• MDL Number: MFCD06738791
• PubChem SID: 180671487
• PubChem CID: 15079262

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%