1-carbamimidamido-N-(3-chlorophenyl)methanimidamide

• ChemBase ID: 126537
• Molecular Formular: C8H9ClN5
• Molecular Mass: 210.64356
• Monoisotopic Mass: 210.05464799
• SMILES: c1ccc(Cl)cc1NC(=[N])NC(=N)N
• Canonical SMILES: NC(=N)NC(=[N])Nc1cccc(c1)Cl
• InChI: InChI=1S/C8H9ClN5/c9-5-2-1-3-6(4-5)13-8(12)14-7(10)11/h1-4,13H,(H4,10,11,14)
• InChIKey: BPFQABJJHXLLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(3-chlorophenyl)methanimidamide
• IUPAC Traditional name: m-chlorophenylbiguanide
• Synonyms: Chlorophenylbiguanide

Database IDs

• CAS Number: 2113-05-5
• PubChem SID: 162220869
• PubChem CID: 1354
• CHEMBL: 42752
• Chemspider ID: 27570
• Wikipedia Title: Chlorophenylbiguanide

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -5.1903296
• LogD (pH = 7.4): -4.6756306
• Log P: -2.1045
• Molar Refractivity: 79.3112 cm^3
• Polarizability: 21.383232 Å^3
• Polar Surface Area: 83.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true