3-methylbenzene-1-carboximidamide

• ChemBase ID: 797885
• Molecular Formular: C8H10N2
• Molecular Mass: 134.1784
• Monoisotopic Mass: 134.08439833
• SMILES: c1(cc(ccc1)C)C(=N)N
• Canonical SMILES: Cc1cccc(c1)C(=N)N
• InChI: InChI=1S/C8H10N2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3,(H3,9,10)
• InChIKey: XRCSYMVDLYGKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbenzene-1-carboximidamide
• IUPAC Traditional name: 3-methylbenzenecarboximidamide
• Synonyms: 3-Methyl-benzamidine

Database IDs

• CAS Number: 18465-28-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0082386
• LogD (pH = 7.4): -1.0016587
• Log P: 1.4071357
• Molar Refractivity: 52.7717 cm^3
• Polarizability: 15.795361 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%