methyl(1,2-oxazol-3-ylmethyl)amine

• ChemBase ID: 276966
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: n1c(cco1)CNC
• Canonical SMILES: CNCc1ccon1
• InChI: InChI=1S/C5H8N2O/c1-6-4-5-2-3-8-7-5/h2-3,6H,4H2,1H3
• InChIKey: JSJAXEJEZXYKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(1,2-oxazol-3-ylmethyl)amine; methyl[(1,2-oxazol-3-yl)methyl]amine
• IUPAC Traditional name: methyl(1,2-oxazol-3-ylmethyl)amine
• Synonyms: methyl(1,2-oxazol-3-ylmethyl)amine; (isoxazol-3-ylmethyl)methylamine; ISOXAZOL-3-YLMETHYL-METHYL-AMINE

Database IDs

• CAS Number: 297172-17-9
• MDL Number: MFCD06738800
• PubChem SID: 164332876
• PubChem CID: 23006272

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3371766
• LogD (pH = 7.4): -0.61639607
• Log P: -0.022388065
• Molar Refractivity: 30.2258 cm^3
• Polarizability: 11.52931 Å^3
• Polar Surface Area: 38.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.511

Product Information

• Purity: 95%; 98%