4-(3-methoxyphenyl)-1,2,5-oxadiazol-3-amine

• ChemBase ID: 235543
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: c1(c(non1)N)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nonc1N
• InChI: InChI=1S/C9H9N3O2/c1-13-7-4-2-3-6(5-7)8-9(10)12-14-11-8/h2-5H,1H3,(H2,10,12)
• InChIKey: FGEJAVUASZFJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxyphenyl)-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-(3-methoxyphenyl)-1,2,5-oxadiazol-3-amine
• Synonyms: 4-(3-methoxyphenyl)-1,2,5-oxadiazol-3-amine

Database IDs

• MDL Number: MFCD16779597
• PubChem SID: 164291453
• PubChem CID: 62501698

CALCULATED PROPERTIES

• Acid pKa: 13.943637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.203027
• LogD (pH = 7.4): 1.203027
• Log P: 1.2030271
• Molar Refractivity: 52.6699 cm^3
• Polarizability: 20.048723 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%