4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-amine

• ChemBase ID: 12484
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1c(c(cc(c1)c1c(onc1C)N)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(N)onc1C
• InChI: InChI=1S/C12H14N2O3/c1-7-11(12(13)17-14-7)8-4-5-9(15-2)10(6-8)16-3/h4-6H,13H2,1-3H3
• InChIKey: IUVRYZMIQWZZNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 4-(3,4-dimethoxyphenyl)-3-methyl-1,2-oxazol-5-amine
• Synonyms: 4-(3,4-Dimethoxy-phenyl)-3-methyl-isoxazol-5-yl-amine

Database IDs

• MDL Number: MFCD00612311
• PubChem SID: 160975791
• PubChem CID: 818575

CALCULATED PROPERTIES

• Acid pKa: 16.059097
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0608807
• LogD (pH = 7.4): 1.0614026
• Log P: 1.0614092
• Molar Refractivity: 64.1078 cm^3
• Polarizability: 25.193083 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false