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

• ChemBase ID: 90050
• Molecular Formular: C9H14ClN5O
• Molecular Mass: 243.69336
• Monoisotopic Mass: 243.08868777
• SMILES: N(c1ccccc1OC)C(=N)NC(=N)N.Cl
• Canonical SMILES: COc1ccccc1NC(=N)NC(=N)N.Cl
• InChI: InChI=1S/C9H13N5O.ClH/c1-15-7-5-3-2-4-6(7)13-9(12)14-8(10)11;/h2-5H,1H3,(H6,10,11,12,13,14);1H
• InChIKey: INZKUCPKDBRDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(2-methoxyphenyl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(2-methoxyphenyl)methanimidamide hydrochloride
• Synonyms: N-(2-methoxyphenyl)imidodicarbonimidic diamide hydrochloride; 2-Methoxyphenylbiguanide hydrochloride

Database IDs

• CAS Number: 69025-51-0
• MDL Number: MFCD00179647
• PubChem SID: 162076905
• PubChem CID: 2737486

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.0201416
• LogD (pH = 7.4): -2.4321034
• Log P: 0.56839186
• Molar Refractivity: 79.3696 cm^3
• Polarizability: 21.408863 Å^3
• Polar Surface Area: 107.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 1.004

Product Information

• Purity: 95%
• Salt Data: HCl