3-(4-methyl-1,3-oxazol-2-yl)aniline

• ChemBase ID: 237747
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1c(occ1C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1occ(n1)C
• InChI: InChI=1S/C10H10N2O/c1-7-6-13-10(12-7)8-3-2-4-9(11)5-8/h2-6H,11H2,1H3
• InChIKey: LSVNEULSHINZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-oxazol-2-yl)aniline
• IUPAC Traditional name: 3-(4-methyl-1,3-oxazol-2-yl)aniline
• Synonyms: 3-(4-methyl-1,3-oxazol-2-yl)aniline

Database IDs

• MDL Number: MFCD20306728
• PubChem SID: 164293657
• PubChem CID: 64387553

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2400323
• LogD (pH = 7.4): 1.2423224
• Log P: 1.2423517
• Molar Refractivity: 61.1609 cm^3
• Polarizability: 19.487965 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.141

Product Information

• Purity: 95%