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

• ChemBase ID: 245260
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: n1c(noc1COc1ccc(cc1)C)N
• Canonical SMILES: Cc1ccc(cc1)OCc1onc(n1)N
• InChI: InChI=1S/C10H11N3O2/c1-7-2-4-8(5-3-7)14-6-9-12-10(11)13-15-9/h2-5H,6H2,1H3,(H2,11,13)
• InChIKey: JJFMGFORHRQKMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD23144030
• PubChem SID: 164301170
• PubChem CID: 71757677

CALCULATED PROPERTIES

• Acid pKa: 13.070769
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6545212
• LogD (pH = 7.4): 1.6545205
• Log P: 1.6545213
• Molar Refractivity: 56.7645 cm^3
• Polarizability: 20.479752 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 1.659

Product Information

• Purity: 95%