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

• ChemBase ID: 235314
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: c1(c(non1)N)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1nonc1N
• InChI: InChI=1S/C9H9N3O/c1-6-3-2-4-7(5-6)8-9(10)12-13-11-8/h2-5H,1H3,(H2,10,12)
• InChIKey: CUPNWUUGNXKRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16779596
• PubChem SID: 164291224
• PubChem CID: 14021894

CALCULATED PROPERTIES

• Acid pKa: 13.945051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8741198
• LogD (pH = 7.4): 1.8741196
• Log P: 1.8741198
• Molar Refractivity: 51.2479 cm^3
• Polarizability: 19.290358 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.411

Product Information

• Purity: 95%