5-(4-chlorophenyl)-3-iodopyridin-2-amine

• ChemBase ID: 71041
• Molecular Formular: C11H8ClIN2
• Molecular Mass: 330.55209
• Monoisotopic Mass: 329.94207395
• SMILES: n1c(c(cc(c1)c1ccc(cc1)Cl)I)N
• Canonical SMILES: Clc1ccc(cc1)c1cnc(c(c1)I)N
• InChI: InChI=1S/C11H8ClIN2/c12-9-3-1-7(2-4-9)8-5-10(13)11(14)15-6-8/h1-6H,(H2,14,15)
• InChIKey: VLRDEPIZZIQTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-3-iodopyridin-2-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-3-iodopyridin-2-amine
• Synonyms: 5-(4-Chlorophenyl)-3-iodopyridin-2-amine

Database IDs

• MDL Number: MFCD22373657
• PubChem SID: 162036747
• PubChem CID: 58067814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.630042
• LogD (pH = 7.4): 3.7003396
• Log P: 3.7013195
• Molar Refractivity: 72.2185 cm^3
• Polarizability: 28.422926 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 137 °C; 136-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%