2-(2-methylphenoxy)ethanimidamide hydrochloride

• ChemBase ID: 263554
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=N)(COc1c(C)cccc1)N.Cl
• Canonical SMILES: NC(=N)COc1ccccc1C.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c1-7-4-2-3-5-8(7)12-6-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
• InChIKey: JEDRQTJLSVFHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenoxy)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(2-methylphenoxy)ethanimidamide hydrochloride
• Synonyms: 2-(2-methylphenoxy)ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD13196118
• PubChem SID: 164319464
• PubChem CID: 45792372

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3380252
• LogD (pH = 7.4): -0.96736157
• Log P: 1.0698649
• Molar Refractivity: 58.0633 cm^3
• Polarizability: 18.3136 Å^3
• Polar Surface Area: 59.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.98

Product Information

• Purity: 95%