[4-(1,2,4-oxadiazol-3-yl)phenyl]methanamine

• ChemBase ID: 60594
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: o1nc(nc1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1nocn1
• InChI: InChI=1S/C9H9N3O/c10-5-7-1-3-8(4-2-7)9-11-6-13-12-9/h1-4,6H,5,10H2
• InChIKey: VRTGDVLIPISYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1,2,4-oxadiazol-3-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(1,2,4-oxadiazol-3-yl)phenyl]methanamine
• Synonyms: [4-(1,2,4-Oxadiazol-3-yl)benzyl]amine; 1-[4-(1,2,4-oxadiazol-3-yl)phenyl]methanamine

Database IDs

• MDL Number: MFCD18916996
• PubChem SID: 162026335
• PubChem CID: 56698880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8727324
• LogD (pH = 7.4): -0.68669134
• Log P: 1.2512372
• Molar Refractivity: 60.5586 cm^3
• Polarizability: 19.074928 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false