6-(2-aminoethoxy)pyridine-3-carbonitrile

• ChemBase ID: 275702
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: N#Cc1cnc(cc1)OCCN
• Canonical SMILES: NCCOc1ccc(cn1)C#N
• InChI: InChI=1S/C8H9N3O/c9-3-4-12-8-2-1-7(5-10)6-11-8/h1-2,6H,3-4,9H2
• InChIKey: MUAFRZCWJBGFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16714172
• PubChem SID: 164331612
• PubChem CID: 54593820

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7098315
• LogD (pH = 7.4): -1.6027036
• Log P: 0.25147203
• Molar Refractivity: 44.3492 cm^3
• Polarizability: 17.154522 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 0.238

Product Information

• Purity: 95%