1-(2,3-dimethylphenyl)guanidine

• ChemBase ID: 117574
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: C(=N)(Nc1c(c(ccc1)C)C)N
• Canonical SMILES: Cc1c(NC(=N)N)cccc1C
• InChI: InChI=1S/C9H13N3/c1-6-4-3-5-8(7(6)2)12-9(10)11/h3-5H,1-2H3,(H4,10,11,12)
• InChIKey: AGVGMIXCSZKEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dimethylphenyl)guanidine
• IUPAC Traditional name: 1-(2,3-dimethylphenyl)guanidine
• Synonyms: N-(2,3-dimethylphenyl)guanidine methanesulfonate

Database IDs

• MDL Number: MFCD16653208
• PubChem SID: 162091098
• PubChem CID: 12253703

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.44079792
• LogD (pH = 7.4): -0.3976314
• Log P: 1.9740816
• Molar Refractivity: 62.2742 cm^3
• Polarizability: 18.697552 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.935

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H