[5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanamine

• ChemBase ID: 117938
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1(cc(no1)CN)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1onc(c1)CN
• InChI: InChI=1S/C12H14N2O3/c1-15-10-4-3-8(5-12(10)16-2)11-6-9(7-13)14-17-11/h3-6H,7,13H2,1-2H3
• InChIKey: QYLNRGDQXLKRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanamine
• IUPAC Traditional name: [5-(3,4-dimethoxyphenyl)-1,2-oxazol-3-yl]methanamine
• Synonyms: {[5-(3,4-Dimethoxyphenyl)isoxazol-3-yl]methyl}amine hydrochloride

Database IDs

• MDL Number: MFCD11519403
• PubChem SID: 162089853
• PubChem CID: 25220804

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6672871
• LogD (pH = 7.4): 0.02051238
• Log P: 0.7969155
• Molar Refractivity: 63.3913 cm^3
• Polarizability: 25.66278 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.28974

Product Information

• Purity: 95+%
• Salt Data: HCl