2-(2-phenylethoxy)pyridine-4-carboximidamide hydrochloride

• ChemBase ID: 268064
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: C(=N)(c1cc(ncc1)OCCc1ccccc1)N.Cl
• Canonical SMILES: NC(=N)c1ccnc(c1)OCCc1ccccc1.Cl
• InChI: InChI=1S/C14H15N3O.ClH/c15-14(16)12-6-8-17-13(10-12)18-9-7-11-4-2-1-3-5-11;/h1-6,8,10H,7,9H2,(H3,15,16);1H
• InChIKey: FQHDDQUSXGDDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethoxy)pyridine-4-carboximidamide hydrochloride
• IUPAC Traditional name: 2-(2-phenylethoxy)pyridine-4-carboximidamide hydrochloride
• Synonyms: 2-(2-phenylethoxy)pyridine-4-carboximidamide hydrochloride

Database IDs

• MDL Number: MFCD16547712
• PubChem SID: 164323974
• PubChem CID: 47003208

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28798836
• LogD (pH = 7.4): -0.18363395
• Log P: 2.1259625
• Molar Refractivity: 81.7179 cm^3
• Polarizability: 27.002567 Å^3
• Polar Surface Area: 71.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.578

Product Information

• Purity: 95%