2-chlorothieno[2,3-d]pyrimidine

• ChemBase ID: 70686
• Molecular Formular: C6H3ClN2S
• Molecular Mass: 170.61942
• Monoisotopic Mass: 169.97054679
• SMILES: c1(nc2c(cn1)ccs2)Cl
• Canonical SMILES: Clc1ncc2c(n1)scc2
• InChI: InChI=1S/C6H3ClN2S/c7-6-8-3-4-1-2-10-5(4)9-6/h1-3H
• InChIKey: VTTHDZKNPJZPEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorothieno[2,3-d]pyrimidine
• IUPAC Traditional name: 2-chlorothieno[2,3-d]pyrimidine
• Synonyms: 2-Chlorothieno[2,3-d]pyrimidine

Database IDs

• CAS Number: 83259-30-7
• MDL Number: MFCD13193399
• PubChem SID: 162036399
• PubChem CID: 23289600

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2017727
• LogD (pH = 7.4): 2.2017727
• Log P: 2.2017727
• Molar Refractivity: 41.5136 cm^3
• Polarizability: 16.08913 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+%