6-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]pyridazine-3-carbonitrile

• ChemBase ID: 116520
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: n1oc(cc1C)CCCOc1nnc(C#N)cc1
• Canonical SMILES: Cc1cc(on1)CCCOc1ccc(nn1)C#N
• InChI: InChI=1S/C12H12N4O2/c1-9-7-11(18-16-9)3-2-6-17-12-5-4-10(8-13)14-15-12/h4-5,7H,2-3,6H2,1H3
• InChIKey: ULPADYLYLZSTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]pyridazine-3-carbonitrile
• IUPAC Traditional name: 6-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]pyridazine-3-carbonitrile
• Synonyms: 6-[3-(3-methylisoxazol-5-yl)propoxy]pyridazine-3-carbonitrile

Database IDs

• MDL Number: MFCD16631739
• PubChem SID: 162102319
• PubChem CID: 33678646

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1721886
• LogD (pH = 7.4): 1.1722476
• Log P: 1.1722485
• Molar Refractivity: 65.9243 cm^3
• Polarizability: 23.911776 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.979

Product Information

• Purity: 91%