1-(3,5-dimethoxyphenyl)guanidine

• ChemBase ID: 117399
• Molecular Formular: C9H13N3O2
• Molecular Mass: 195.21842
• Monoisotopic Mass: 195.10077667
• SMILES: C(=N)(Nc1cc(cc(c1)OC)OC)N
• Canonical SMILES: COc1cc(NC(=N)N)cc(c1)OC
• InChI: InChI=1S/C9H13N3O2/c1-13-7-3-6(12-9(10)11)4-8(5-7)14-2/h3-5H,1-2H3,(H4,10,11,12)
• InChIKey: CDBWVYYYKYLWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)guanidine
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)guanidine
• Synonyms: N-(3,5-dimethoxyphenyl)guanidine

Database IDs

• MDL Number: MFCD11986907
• PubChem SID: 162102750
• PubChem CID: 18516909

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.779895
• LogD (pH = 7.4): -1.5603471
• Log P: 0.6318963
• Molar Refractivity: 65.1182 cm^3
• Polarizability: 20.219936 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.366

Product Information

• Purity: 95+%