1-(3,4,5-trimethoxyphenyl)guanidine

• ChemBase ID: 117552
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: c1(c(cc(cc1OC)NC(=N)N)OC)OC
• Canonical SMILES: COc1cc(NC(=N)N)cc(c1OC)OC
• InChI: InChI=1S/C10H15N3O3/c1-14-7-4-6(13-10(11)12)5-8(15-2)9(7)16-3/h4-5H,1-3H3,(H4,11,12,13)
• InChIKey: DXUWATABALHSNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4,5-trimethoxyphenyl)guanidine
• IUPAC Traditional name: 1-(3,4,5-trimethoxyphenyl)guanidine
• Synonyms: N-(3,4,5-trimethoxyphenyl)guanidine

Database IDs

• CAS Number: 57004-63-4
• MDL Number: MFCD16653192
• PubChem SID: 162089732
• PubChem CID: 10198427

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.9364715
• LogD (pH = 7.4): -1.6687169
• Log P: 0.47422504
• Molar Refractivity: 71.5814 cm^3
• Polarizability: 22.764227 Å^3
• Polar Surface Area: 89.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.78448

Product Information

• Purity: 95+%