1-(2-methoxy-5-methylphenyl)guanidine

• ChemBase ID: 117580
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=N)(Nc1c(ccc(c1)C)OC)N
• Canonical SMILES: COc1ccc(cc1NC(=N)N)C
• InChI: InChI=1S/C9H13N3O/c1-6-3-4-8(13-2)7(5-6)12-9(10)11/h3-5H,1-2H3,(H4,10,11,12)
• InChIKey: UBXUUGHVOHTAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxy-5-methylphenyl)guanidine
• IUPAC Traditional name: 1-(2-methoxy-5-methylphenyl)guanidine
• Synonyms: N-(2-methoxy-5-methylphenyl)guanidine methanesulfonate

Database IDs

• MDL Number: MFCD16653212
• PubChem SID: 162089463
• PubChem CID: 45496577

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.9207393
• Log P: 1.302989
• Molar Refractivity: 63.6962 cm^3
• Polarizability: 19.449598 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1094396

PROPERTIES

Physical Property

• Partition Coefficient: 1.632

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H