2-(dimethylamino)-4-iodopyridine-3-carbaldehyde

• ChemBase ID: 64270
• Molecular Formular: C8H9IN2O
• Molecular Mass: 276.07433
• Monoisotopic Mass: 275.97596092
• SMILES: c1(c(nccc1I)N(C)C)C=O
• Canonical SMILES: O=Cc1c(I)ccnc1N(C)C
• InChI: InChI=1S/C8H9IN2O/c1-11(2)8-6(5-12)7(9)3-4-10-8/h3-5H,1-2H3
• InChIKey: BFSSIZXXDZOAQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-4-iodopyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(dimethylamino)-4-iodopyridine-3-carbaldehyde
• Synonyms: 2-(Dimethylamino)-4-iodopyridine-3-carboxaldehyde; 2-(Dimethylamino)-4-iodonicotinaldehyde; 2-(N,N-Dimethylamino)-3-formyl-4-iodopyridine

Database IDs

• CAS Number: 944709-71-1
• MDL Number: MFCD09702016
• PubChem SID: 162030009
• PubChem CID: 26370250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0706115
• LogD (pH = 7.4): 2.0991445
• Log P: 2.0995216
• Molar Refractivity: 58.5897 cm^3
• Polarizability: 21.398518 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false