1-carbamimidamido-N-(2-methylphenyl)methanimidamide hydrochloride

• ChemBase ID: 265493
• Molecular Formular: C9H14ClN5
• Molecular Mass: 227.69396
• Monoisotopic Mass: 227.09377315
• SMILES: C(=N)(NC(=N)N)Nc1c(C)cccc1.Cl
• Canonical SMILES: NC(=N)NC(=N)Nc1ccccc1C.Cl
• InChI: InChI=1S/C9H13N5.ClH/c1-6-4-2-3-5-7(6)13-9(12)14-8(10)11;/h2-5H,1H3,(H6,10,11,12,13,14);1H
• InChIKey: FILKMYZBTLMWDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2-methylphenyl)methanimidamide hydrochloride
• IUPAC Traditional name: aliant hydrochloride
• Synonyms: 1-carbamimidamido-N-(2-methylphenyl)methanimidamide hydrochloride

Database IDs

• MDL Number: MFCD00050547
• PubChem SID: 164321403
• PubChem CID: 2730223

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -3.510357
• LogD (pH = 7.4): -2.3123574
• Log P: 1.2394845
• Molar Refractivity: 77.9476 cm^3
• Polarizability: 20.637379 Å^3
• Polar Surface Area: 97.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 1.414

Product Information

• Purity: 95%