6-(cyclopropylmethoxy)pyridine-3-carbonitrile

• ChemBase ID: 266002
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: N#Cc1cnc(OCC2CC2)cc1
• Canonical SMILES: N#Cc1ccc(nc1)OCC1CC1
• InChI: InChI=1S/C10H10N2O/c11-5-9-3-4-10(12-6-9)13-7-8-1-2-8/h3-4,6,8H,1-2,7H2
• InChIKey: ILPGCKPRZSRZTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11136692
• PubChem SID: 164321912
• PubChem CID: 28414001

CALCULATED PROPERTIES

• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.829033
• LogD (pH = 7.4): 1.8290331
• Log P: 1.8290331
• Molar Refractivity: 48.3414 cm^3
• Polarizability: 18.579208 Å^3

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 2.01

Product Information

• Purity: 95%