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

• ChemBase ID: 116519
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: n1oc(cc1C)CCCOc1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)OCCCc1onc(c1)C
• InChI: InChI=1S/C13H13N3O2/c1-10-7-12(18-16-10)3-2-6-17-13-5-4-11(8-14)9-15-13/h4-5,7,9H,2-3,6H2,1H3
• InChIKey: BGQKDBLHHIKUPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16631738
• PubChem SID: 162101572
• PubChem CID: 33678641

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7661082
• LogD (pH = 7.4): 1.7661673
• Log P: 1.7661681
• Molar Refractivity: 66.433 cm^3
• Polarizability: 24.752954 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.779

Product Information

• Purity: 95+%