2-chloro-5-ethynyl-3-iodopyridin-4-amine

• ChemBase ID: 61857
• Molecular Formular: C7H4ClIN2
• Molecular Mass: 278.47753
• Monoisotopic Mass: 277.91077382
• SMILES: c1(c(c(C#C)cnc1Cl)N)I
• Canonical SMILES: C#Cc1cnc(c(c1N)I)Cl
• InChI: InChI=1S/C7H4ClIN2/c1-2-4-3-11-7(8)5(9)6(4)10/h1,3H,(H2,10,11)
• InChIKey: UHPHNEJXSVUMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-ethynyl-3-iodopyridin-4-amine
• IUPAC Traditional name: 2-chloro-5-ethynyl-3-iodopyridin-4-amine
• Synonyms: 2-Chloro-5-ethynyl-3-iodo-4-pyridinamine

Database IDs

• MDL Number: MFCD20921573
• PubChem SID: 162027596
• PubChem CID: 66545170

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8300452
• LogD (pH = 7.4): 1.8306415
• Log P: 1.830649
• Molar Refractivity: 53.0024 cm^3
• Polarizability: 20.431046 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 102 °C; 101-102°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%