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

• ChemBase ID: 36056
• Molecular Formular: C11H8ClN3
• Molecular Mass: 217.65432
• Monoisotopic Mass: 217.04067495
• SMILES: c1(ccc2[nH]c3c(c2c1)ncnc3Cl)C
• Canonical SMILES: Cc1ccc2c(c1)c1ncnc(c1[nH]2)Cl
• InChI: InChI=1S/C11H8ClN3/c1-6-2-3-8-7(4-6)9-10(15-8)11(12)14-5-13-9/h2-5,15H,1H3
• InChIKey: LNQODADCKCYIRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00449627
• PubChem SID: 160999363
• PubChem CID: 5399946

CALCULATED PROPERTIES

• Acid pKa: 10.845042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.890867
• LogD (pH = 7.4): 2.890732
• Log P: 2.890869
• Molar Refractivity: 60.6718 cm^3
• Polarizability: 25.001204 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false