6-(propan-2-yloxy)pyridine-3-carboximidamide dihydrochloride

• ChemBase ID: 240305
• Molecular Formular: C9H15Cl2N3O
• Molecular Mass: 252.1409
• Monoisotopic Mass: 251.05921748
• SMILES: c1(C(=N)N)cnc(OC(C)C)cc1.Cl.Cl
• Canonical SMILES: CC(Oc1ccc(cn1)C(=N)N)C.Cl.Cl
• InChI: InChI=1S/C9H13N3O.2ClH/c1-6(2)13-8-4-3-7(5-12-8)9(10)11;;/h3-6H,1-2H3,(H3,10,11);2*1H
• InChIKey: LSATVUCMIJRFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(propan-2-yloxy)pyridine-3-carboximidamide dihydrochloride
• IUPAC Traditional name: 6-isopropoxypyridine-3-carboximidamide dihydrochloride
• Synonyms: 6-(propan-2-yloxy)pyridine-3-carboximidamide dihydrochloride

Database IDs

• MDL Number: MFCD22392109
• PubChem SID: 164296215
• PubChem CID: 71756520

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5282215
• LogD (pH = 7.4): -1.4545084
• Log P: 0.8862111
• Molar Refractivity: 61.5177 cm^3
• Polarizability: 19.32805 Å^3
• Polar Surface Area: 71.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.319

Product Information

• Purity: 95%