4-chloro-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

• ChemBase ID: 36053
• Molecular Formular: C12H10ClN3O2
• Molecular Mass: 263.6797
• Monoisotopic Mass: 263.04615426
• SMILES: c1(c(cc2[nH]c3c(c2c1)ncnc3Cl)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1Cl
• InChI: InChI=1S/C12H10ClN3O2/c1-17-8-3-6-7(4-9(8)18-2)16-11-10(6)14-5-15-12(11)13/h3-5,16H,1-2H3
• InChIKey: ZYTJYVLZFZPVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
• IUPAC Traditional name: 4-chloro-7,8-dimethoxy-5H-pyrimido[5,4-b]indole
• Synonyms: 4-Chloro-7,8-dimethoxy-5H-pyrimido[5,4-b]indole

Database IDs

• MDL Number: MFCD03284663
• PubChem SID: 160999360
• PubChem CID: 5424409

CALCULATED PROPERTIES

• Acid pKa: 10.685622
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0620985
• LogD (pH = 7.4): 2.0619075
• Log P: 2.062105
• Molar Refractivity: 68.557 cm^3
• Polarizability: 28.231106 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false