2-amino-5-iodopyridine-3-carbonitrile

• ChemBase ID: 297267
• Molecular Formular: C6H4IN3
• Molecular Mass: 245.02053
• Monoisotopic Mass: 244.94499514
• SMILES: c1c(cnc(c1C#N)N)I
• Canonical SMILES: N#Cc1cc(I)cnc1N
• InChI: InChI=1S/C6H4IN3/c7-5-1-4(2-8)6(9)10-3-5/h1,3H,(H2,9,10)
• InChIKey: NJLCSLOABAUGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-iodopyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-iodopyridine-3-carbonitrile
• Synonyms: 2-Amino-3-cyano-5-iodopyridine; 2-氨基-3-氰基-5-碘吡啶

Database IDs

• MDL Number: MFCD20040120
• PubChem SID: 180682798
• PubChem CID: 65815340

CALCULATED PROPERTIES

• Acid pKa: 19.455246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3061042
• LogD (pH = 7.4): 1.3061451
• Log P: 1.3061457
• Molar Refractivity: 47.9991 cm^3
• Polarizability: 17.715357 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193-197°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%