3-ethoxybenzene-1-carboximidamide hydrochloride

• ChemBase ID: 284088
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=N)(c1cc(OCC)ccc1)N.Cl
• Canonical SMILES: CCOc1cccc(c1)C(=N)N.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-2-12-8-5-3-4-7(6-8)9(10)11;/h3-6H,2H2,1H3,(H3,10,11);1H
• InChIKey: MLQSDZDFNFPEOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxybenzene-1-carboximidamide hydrochloride
• IUPAC Traditional name: 3-ethoxybenzenecarboximidamide hydrochloride
• Synonyms: 3-ethoxybenzene-1-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD14237262
• PubChem SID: 180669619
• PubChem CID: 22563335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.322363
• LogD (pH = 7.4): -1.3035877
• Log P: 1.0928509
• Molar Refractivity: 58.9423 cm^3
• Polarizability: 18.376865 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.237

Product Information

• Purity: 95%