2-chloro-7-iodothieno[3,2-d]pyrimidine

• ChemBase ID: 67848
• Molecular Formular: C6H2ClIN2S
• Molecular Mass: 296.51595
• Monoisotopic Mass: 295.86719475
• SMILES: c1(nc2c(cn1)scc2I)Cl
• Canonical SMILES: Clc1ncc2c(n1)c(I)cs2
• InChI: InChI=1S/C6H2ClIN2S/c7-6-9-1-4-5(10-6)3(8)2-11-4/h1-2H
• InChIKey: KOQRTQSXTRRFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-iodothieno[3,2-d]pyrimidine
• IUPAC Traditional name: 2-chloro-7-iodothieno[3,2-d]pyrimidine
• Synonyms: 2-Chloro-7-iodothieno[3,2-d]pyrimidine

Database IDs

• CAS Number: 1152475-40-5
• MDL Number: MFCD12406129
• PubChem SID: 162033583
• PubChem CID: 56592972

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1491053
• LogD (pH = 7.4): 3.1491053
• Log P: 3.1491053
• Molar Refractivity: 54.5515 cm^3
• Polarizability: 22.041142 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%