1-carbamimidamido-N-(4-chlorophenyl)methanimidamide hydrate

• ChemBase ID: 109560
• Molecular Formular: C8H12ClN5O
• Molecular Mass: 229.66678
• Monoisotopic Mass: 229.07303771
• SMILES: O.NC(=N)NC(=N)Nc1ccc(Cl)cc1
• Canonical SMILES: N=C(Nc1ccc(cc1)Cl)NC(=N)N.O
• InChI: InChI=1S/C8H10ClN5.H2O/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H2
• InChIKey: QECAXXVQASMEJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(4-chlorophenyl)methanimidamide hydrate
• IUPAC Traditional name: 1-carbamimidamido-N-(4-chlorophenyl)methanimidamide hydrate
• Synonyms: P-CHLOROPHENYL BIGUANIDE H2O

Database IDs

• PubChem SID: 162106310
• PubChem CID: 25021418

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.2703025
• LogD (pH = 7.4): -1.6713939
• Log P: 1.3301078
• Molar Refractivity: 77.7112 cm^3
• Polarizability: 20.766361 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211597

MP Biomedicals Rare Chemical collection