1-(3-chloro-4-methoxyphenyl)guanidine

• ChemBase ID: 117536
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: C(=N)(Nc1cc(c(cc1)OC)Cl)N
• Canonical SMILES: COc1ccc(cc1Cl)NC(=N)N
• InChI: InChI=1S/C8H10ClN3O/c1-13-7-3-2-5(4-6(7)9)12-8(10)11/h2-4H,1H3,(H4,10,11,12)
• InChIKey: JGOPTUOKOZUFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methoxyphenyl)guanidine
• IUPAC Traditional name: 1-(3-chloro-4-methoxyphenyl)guanidine
• Synonyms: N-(3-chloro-4-methoxyphenyl)guanidine

Database IDs

• MDL Number: MFCD16653178
• PubChem SID: 162089909
• PubChem CID: 38996194

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0186138
• LogD (pH = 7.4): -0.8198639
• Log P: 1.3936123
• Molar Refractivity: 63.4598 cm^3
• Polarizability: 19.608767 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.926

Product Information

• Purity: 95+%