4-amino-N-{3-[(dimethylamino)methyl]phenyl}-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 275772
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c1(c(non1)N)C(=O)Nc1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)NC(=O)c1nonc1N)C
• InChI: InChI=1S/C12H15N5O2/c1-17(2)7-8-4-3-5-9(6-8)14-12(18)10-11(13)16-19-15-10/h3-6H,7H2,1-2H3,(H2,13,16)(H,14,18)
• InChIKey: FQWJGIWIWRMKCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-{3-[(dimethylamino)methyl]phenyl}-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: 4-amino-N-{3-[(dimethylamino)methyl]phenyl}-1,2,5-oxadiazole-3-carboxamide
• Synonyms: 4-amino-N-{3-[(dimethylamino)methyl]phenyl}-1,2,5-oxadiazole-3-carboxamide

Database IDs

• MDL Number: MFCD17112492
• PubChem SID: 164331682
• PubChem CID: 54593853

CALCULATED PROPERTIES

• Acid pKa: 9.143702
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4482417
• LogD (pH = 7.4): 0.28844014
• Log P: 0.9416516
• Molar Refractivity: 75.1467 cm^3
• Polarizability: 26.285027 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.678

Product Information

• Purity: 95%