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

• ChemBase ID: 36041
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: c1c(cc2[nH]c3c(c2c1)ncnc3Cl)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ncnc1Cl
• InChI: InChI=1S/C11H8ClN3O/c1-16-6-2-3-7-8(4-6)15-10-9(7)13-5-14-11(10)12/h2-5,15H,1H3
• InChIKey: RUDFUWOBDUSDDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03848207
• PubChem SID: 160999348
• PubChem CID: 5422415

CALCULATED PROPERTIES

• Acid pKa: 10.521745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2197711
• LogD (pH = 7.4): 2.2194884
• Log P: 2.2197762
• Molar Refractivity: 62.0938 cm^3
• Polarizability: 25.725338 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false