2-(3-chloropropyl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 252053
• Molecular Formular: C11H13ClN2OS
• Molecular Mass: 256.75172
• Monoisotopic Mass: 256.04371173
• SMILES: c12c(c(=O)[nH]c(n1)CCCCl)c(c(s2)C)C
• Canonical SMILES: ClCCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C11H13ClN2OS/c1-6-7(2)16-11-9(6)10(15)13-8(14-11)4-3-5-12/h3-5H2,1-2H3,(H,13,14,15)
• InChIKey: AUHXTNCNYNJJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloropropyl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(3-chloropropyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(3-chloropropyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD08444206
• PubChem SID: 164307963
• PubChem CID: 9118375

CALCULATED PROPERTIES

• Acid pKa: 9.547887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9410093
• LogD (pH = 7.4): 2.9396784
• Log P: 2.9421785
• Molar Refractivity: 67.9607 cm^3
• Polarizability: 24.604414 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%