2-chlorothieno[3,2-d]pyrimidine

• ChemBase ID: 50822
• Molecular Formular: C6H3ClN2S
• Molecular Mass: 170.61942
• Monoisotopic Mass: 169.97054679
• SMILES: n1c(ncc2c1ccs2)Cl
• Canonical SMILES: Clc1nc2ccsc2cn1
• InChI: InChI=1S/C6H3ClN2S/c7-6-8-3-5-4(9-6)1-2-10-5/h1-3H
• InChIKey: QKRVOGZPQVCVPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1119280-68-0
• MDL Number: MFCD12406127
• PubChem SID: 162055585
• PubChem CID: 45588463

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.220161
• LogD (pH = 7.4): 2.220161
• Log P: 2.220161
• Molar Refractivity: 41.189 cm^3
• Polarizability: 16.727945 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+%