3-(2-hydroxyethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 277411
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: c12c(=O)n(cnc1ccs2)CCO
• Canonical SMILES: OCCn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C8H8N2O2S/c11-3-2-10-5-9-6-1-4-13-7(6)8(10)12/h1,4-5,11H,2-3H2
• InChIKey: IHIQFJGZEZXVNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-hydroxyethyl)thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-(2-hydroxyethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

Database IDs

• MDL Number: MFCD12180314
• PubChem SID: 164333321
• PubChem CID: 43417358

CALCULATED PROPERTIES

• Acid pKa: 15.557486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17089832
• LogD (pH = 7.4): 0.17119345
• Log P: 0.17119722
• Molar Refractivity: 50.9783 cm^3
• Polarizability: 18.066364 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -0.105

Product Information

• Purity: 95%