1-(5-chloro-2-methoxyphenyl)guanidine

• ChemBase ID: 117575
• Molecular Formular: C8H10ClN3O
• Molecular Mass: 199.6375
• Monoisotopic Mass: 199.05123964
• SMILES: C(=N)(Nc1cc(ccc1OC)Cl)N
• Canonical SMILES: COc1ccc(cc1NC(=N)N)Cl
• InChI: InChI=1S/C8H10ClN3O/c1-13-7-3-2-5(9)4-6(7)12-8(10)11/h2-4H,1H3,(H4,10,11,12)
• InChIKey: ABXQGASFIGRTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methoxyphenyl)guanidine
• IUPAC Traditional name: 1-(5-chloro-2-methoxyphenyl)guanidine
• Synonyms: N-(5-chloro-2-methoxyphenyl)guanidine methanesulfonate

Database IDs

• MDL Number: MFCD16653209
• PubChem SID: 162102496
• PubChem CID: 12818151

CALCULATED PROPERTIES

• 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): -1.011965
• LogD (pH = 7.4): -0.5723019
• Log P: 1.3936123
• Molar Refractivity: 63.4598 cm^3
• Polarizability: 19.585155 Å^3

PROPERTIES

Physical Property

• Partition Coefficient: 1.926

Product Information

• Purity: 95+%
• Salt Data: CH3SO3H