1-(3,4-dimethoxyphenyl)guanidine

• ChemBase ID: 117402
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: C(=N)(Nc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)NC(=N)N
• InChI: InChI=1S/C9H13N3O2/c1-13-7-4-3-6(12-9(10)11)5-8(7)14-2/h3-5H,1-2H3,(H4,10,11,12)
• InChIKey: KCEIBYAXTBNNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)guanidine
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)guanidine
• Synonyms: N-(3,4-dimethoxyphenyl)guanidine; N-(3,4-dimethoxyphenyl)guanidine metanesulfonate

Database IDs

• CAS Number: 57004-61-2
• MDL Number: MFCD10000736; MFCD16661115
• PubChem SID: 162102001
• PubChem CID: 12253699

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.781365
• LogD (pH = 7.4): -1.6367146
• Log P: 0.6318963
• Molar Refractivity: 65.1182 cm^3
• Polarizability: 20.220339 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.04174

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H