4-(pyridin-3-ylmethoxy)benzene-1-carboximidamide dihydrochloride

• ChemBase ID: 264943
• Molecular Formular: C13H15Cl2N3O
• Molecular Mass: 300.1837
• Monoisotopic Mass: 299.05921748
• SMILES: C(=N)(c1ccc(OCc2cnccc2)cc1)N.Cl.Cl
• Canonical SMILES: NC(=N)c1ccc(cc1)OCc1cccnc1.Cl.Cl
• InChI: InChI=1S/C13H13N3O.2ClH/c14-13(15)11-3-5-12(6-4-11)17-9-10-2-1-7-16-8-10;;/h1-8H,9H2,(H3,14,15);2*1H
• InChIKey: IJMWEXJIUKIQIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-3-ylmethoxy)benzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 4-(pyridin-3-ylmethoxy)benzenecarboximidamide dihydrochloride
• Synonyms: 4-(pyridin-3-ylmethoxy)benzene-1-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD14705679
• PubChem SID: 164320853
• PubChem CID: 47002329

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2322456
• LogD (pH = 7.4): -1.1691245
• Log P: 1.2428437
• Molar Refractivity: 76.6494 cm^3
• Polarizability: 25.226913 Å^3
• Polar Surface Area: 71.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%