3-(2-methylphenyl)-1,2-oxazol-5-amine

• ChemBase ID: 260242
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(cc(on1)N)c1c(C)cccc1
• Canonical SMILES: Nc1onc(c1)c1ccccc1C
• InChI: InChI=1S/C10H10N2O/c1-7-4-2-3-5-8(7)9-6-10(11)13-12-9/h2-6H,11H2,1H3
• InChIKey: YEMOGLHFQCOBPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-(2-methylphenyl)-1,2-oxazol-5-amine
• Synonyms: 3-(2-methylphenyl)-1,2-oxazol-5-amine

Database IDs

• CAS Number: 86685-96-3
• MDL Number: MFCD07383027
• PubChem SID: 164316152
• PubChem CID: 3772690

CALCULATED PROPERTIES

• Acid pKa: 15.770684
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1445496
• LogD (pH = 7.4): 2.1446521
• Log P: 2.1446533
• Molar Refractivity: 51.2591 cm^3
• Polarizability: 20.173738 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.066

Product Information

• Purity: 95%