(E)-N-methyl-N'-(3-methyl-1,2-oxazol-5-yl)benzene-1-carboximidamide

• ChemBase ID: 252221
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: c1(/N=C(\c2ccccc2)/NC)cc(no1)C
• Canonical SMILES: CN/C(=N/c1onc(c1)C)/c1ccccc1
• InChI: InChI=1S/C12H13N3O/c1-9-8-11(16-15-9)14-12(13-2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,14)
• InChIKey: MOSWWFHZRNXUOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-methyl-N'-(3-methyl-1,2-oxazol-5-yl)benzene-1-carboximidamide
• IUPAC Traditional name: (E)-N-methyl-N'-(3-methyl-1,2-oxazol-5-yl)benzene-1-carboximidamide
• Synonyms: N-methyl-N'-(3-methylisoxazol-5-yl)benzenecarboximidamide

Database IDs

• MDL Number: MFCD08245259
• PubChem SID: 164308131
• PubChem CID: 9361728

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55545694
• LogD (pH = 7.4): 1.6941283
• Log P: 1.8056273
• Molar Refractivity: 64.0655 cm^3
• Polarizability: 23.185072 Å^3
• Polar Surface Area: 50.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.639

Product Information

• Purity: 95%