2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-amine

• ChemBase ID: 14398
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(c2cc(c(cc2)OC)OC)nc2c(o1)ccc(c2)N
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(o1)ccc(c2)N
• InChI: InChI=1S/C15H14N2O3/c1-18-13-5-3-9(7-14(13)19-2)15-17-11-8-10(16)4-6-12(11)20-15/h3-8H,16H2,1-2H3
• InChIKey: WXHYQSJGVYVZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-amine
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-amine
• Synonyms: 2-(3,4-dimethoxyphenyl)benzo[d]oxazol-5-amine; 2-(3,4-Dimethoxy-phenyl)-benzooxazol-5-ylamine

Database IDs

• MDL Number: MFCD02069646
• PubChem SID: 160977705
• PubChem CID: 737741

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1996412
• LogD (pH = 7.4): 2.200358
• Log P: 2.2003672
• Molar Refractivity: 85.4515 cm^3
• Polarizability: 30.273746 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