3-chloro-6-(cyclopropylmethoxy)pyridine-2-carbonitrile

• ChemBase ID: 264514
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: n1c(C#N)c(ccc1OCC1CC1)Cl
• Canonical SMILES: N#Cc1nc(OCC2CC2)ccc1Cl
• InChI: InChI=1S/C10H9ClN2O/c11-8-3-4-10(13-9(8)5-12)14-6-7-1-2-7/h3-4,7H,1-2,6H2
• InChIKey: MVAAFTUKYKGJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(cyclopropylmethoxy)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-chloro-6-(cyclopropylmethoxy)pyridine-2-carbonitrile
• Synonyms: 3-chloro-6-(cyclopropylmethoxy)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD13368236
• PubChem SID: 164320424
• PubChem CID: 47002221

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.818928
• LogD (pH = 7.4): 2.818928
• Log P: 2.818928
• Molar Refractivity: 52.7742 cm^3
• Polarizability: 20.512983 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.607

Product Information

• Purity: 95%