2-chloro-4-(morpholin-4-yl)thieno[3,2-d]pyrimidine-6-carbaldehyde

• ChemBase ID: 67571
• Molecular Formular: C11H10ClN3O2S
• Molecular Mass: 283.734
• Monoisotopic Mass: 283.01822526
• SMILES: c1(nc2c(c(n1)N1CCOCC1)sc(c2)C=O)Cl
• Canonical SMILES: O=Cc1sc2c(c1)nc(nc2N1CCOCC1)Cl
• InChI: InChI=1S/C11H10ClN3O2S/c12-11-13-8-5-7(6-16)18-9(8)10(14-11)15-1-3-17-4-2-15/h5-6H,1-4H2
• InChIKey: PFAKZIZFIXKDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(morpholin-4-yl)thieno[3,2-d]pyrimidine-6-carbaldehyde
• IUPAC Traditional name: 2-chloro-4-(morpholin-4-yl)thieno[3,2-d]pyrimidine-6-carbaldehyde
• Synonyms: 2-Chloro-4-morpholinothieno-[3,2-d]pyrimidine-6-carbaldehyde; 2-Chloro-4-morpholinothieno[3,2-d]pyrimidine-6-carbaldehyde

Database IDs

• CAS Number: 885618-31-5
• MDL Number: MFCD11520864
• PubChem SID: 162033306
• PubChem CID: 45789985

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5490997
• LogD (pH = 7.4): 2.5491035
• Log P: 2.5491037
• Molar Refractivity: 71.3737 cm^3
• Polarizability: 27.169575 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%