1-(2-methoxyphenyl)guanidine

• ChemBase ID: 117409
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=N)(Nc1c(OC)cccc1)N
• Canonical SMILES: COc1ccccc1NC(=N)N
• InChI: InChI=1S/C8H11N3O/c1-12-7-5-3-2-4-6(7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
• InChIKey: JBCJSIFICXITCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)guanidine
• IUPAC Traditional name: 1-(2-methoxyphenyl)guanidine
• Synonyms: N-(2-methoxyphenyl)guanidine

Database IDs

• CAS Number: 61705-89-3
• MDL Number: MFCD04114641
• PubChem SID: 162102477
• PubChem CID: 12336481

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6234552
• LogD (pH = 7.4): -1.4657086
• Log P: 0.7895676
• Molar Refractivity: 58.655 cm^3
• Polarizability: 17.687227 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.297

Product Information

• Purity: 95+%