5-iodo-2-methoxy-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 50998
• Molecular Formular: C9H9IN2O
• Molecular Mass: 288.08503
• Monoisotopic Mass: 287.97596092
• SMILES: c1(c(c(c(nc1OC)C)I)C)C#N
• Canonical SMILES: COc1nc(C)c(c(c1C#N)C)I
• InChI: InChI=1S/C9H9IN2O/c1-5-7(4-11)9(13-3)12-6(2)8(5)10/h1-3H3
• InChIKey: KQQZSIHWXLUEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-iodo-2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 5-iodo-2-methoxy-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 5-Iodo-2-methoxy-4,6-dimethylpyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD20526328
• PubChem SID: 162055761
• PubChem CID: 56777511

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6221912
• LogD (pH = 7.4): 2.622192
• Log P: 2.622192
• Molar Refractivity: 59.3946 cm^3
• Polarizability: 22.563196 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%