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

• ChemBase ID: 243242
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: n1c(C(=N)N)cccc1OC(C)C
• Canonical SMILES: CC(Oc1cccc(n1)C(=N)N)C
• InChI: InChI=1S/C9H13N3O/c1-6(2)13-8-5-3-4-7(12-8)9(10)11/h3-6H,1-2H3,(H3,10,11)
• InChIKey: WFRUFDONBJOZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20367819
• PubChem SID: 164299152
• PubChem CID: 64594788

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0605348
• LogD (pH = 7.4): 0.07931015
• Log P: 1.2720615
• Molar Refractivity: 61.1457 cm^3
• Polarizability: 19.33195 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%