1-carbamimidamido-N-(4-methoxyphenyl)methanimidamide hydrochloride

• ChemBase ID: 250756
• Molecular Formular: C9H14ClN5O
• Molecular Mass: 243.69336
• Monoisotopic Mass: 243.08868777
• SMILES: C(=N)(NC(=N)N)Nc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)NC(=N)NC(=N)N.Cl
• InChI: InChI=1S/C9H13N5O.ClH/c1-15-7-4-2-6(3-5-7)13-9(12)14-8(10)11;/h2-5H,1H3,(H6,10,11,12,13,14);1H
• InChIKey: GSHFIBZGCAWOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(4-methoxyphenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(4-methoxyphenyl)methanimidamide hydrochloride
• Synonyms: N-(4-methoxyphenyl)imidodicarbonimidic diamide hydrochloride

Database IDs

• CAS Number: 43191-41-9
• MDL Number: MFCD01740304
• PubChem SID: 164306666
• PubChem CID: 11276587

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.1235833
• LogD (pH = 7.4): -2.70483
• Log P: 0.56839186
• Molar Refractivity: 79.3696 cm^3
• Polarizability: 21.406757 Å^3
• Polar Surface Area: 107.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 1.004

Product Information

• Purity: 95%
• Salt Data: HCl