1-(2,5-dimethoxyphenyl)guanidine

• ChemBase ID: 117578
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: C(=N)(Nc1cc(ccc1OC)OC)N
• Canonical SMILES: COc1ccc(c(c1)NC(=N)N)OC
• InChI: InChI=1S/C9H13N3O2/c1-13-6-3-4-8(14-2)7(5-6)12-9(10)11/h3-5H,1-2H3,(H4,10,11,12)
• InChIKey: BYAZYAATGAEOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxyphenyl)guanidine
• IUPAC Traditional name: 1-(2,5-dimethoxyphenyl)guanidine
• Synonyms: N-(2,5-dimethoxyphenyl)guanidine methanesulfonate

Database IDs

• MDL Number: MFCD16661107
• PubChem SID: 162089462
• PubChem CID: 12336485

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.7768753
• LogD (pH = 7.4): -1.4358779
• Log P: 0.6318963
• Molar Refractivity: 65.1182 cm^3
• Polarizability: 20.22011 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.29

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H