3-(pyridin-3-ylmethoxy)benzene-1-carboximidamide trihydrochloride

• ChemBase ID: 265405
• Molecular Formular: C13H16Cl3N3O
• Molecular Mass: 336.64464
• Monoisotopic Mass: 335.03589519
• SMILES: C(=N)(c1cc(OCc2cnccc2)ccc1)N.Cl.Cl.Cl
• Canonical SMILES: NC(=N)c1cccc(c1)OCc1cccnc1.Cl.Cl.Cl
• InChI: InChI=1S/C13H13N3O.3ClH/c14-13(15)11-4-1-5-12(7-11)17-9-10-3-2-6-16-8-10;;;/h1-8H,9H2,(H3,14,15);3*1H
• InChIKey: IFCFFVMUNOSUST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705744
• PubChem SID: 164321315
• PubChem CID: 47002395

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2320776
• LogD (pH = 7.4): -1.1541123
• Log P: 1.2428437
• Molar Refractivity: 76.6494 cm^3
• Polarizability: 25.227652 Å^3
• Polar Surface Area: 71.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267°C
• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%