4-chlorothieno[3,2-d]pyrimidine

• ChemBase ID: 54929
• Molecular Formular: C6H3ClN2S
• Molecular Mass: 170.61942
• Monoisotopic Mass: 169.97054679
• SMILES: c1nc2c(c(n1)Cl)scc2
• Canonical SMILES: Clc1ncnc2c1scc2
• InChI: InChI=1S/C6H3ClN2S/c7-6-5-4(1-2-10-5)8-3-9-6/h1-3H
• InChIKey: TWTODSLDHCDLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorothieno[3,2-d]pyrimidine
• IUPAC Traditional name: 4-chlorothieno[3,2-d]pyrimidine
• Synonyms: 4-Chlorothieno[3,2-d]pyrimidine

Database IDs

• CAS Number: 16269-66-2
• MDL Number: MFCD00122144
• PubChem SID: 162059692
• PubChem CID: 2735821

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1358309
• LogD (pH = 7.4): 2.1358323
• Log P: 2.1358325
• Molar Refractivity: 41.5565 cm^3
• Polarizability: 16.687016 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C; 124-126°C
• Hydrophobicity(logP): 1.827

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 97%