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

• ChemBase ID: 36057
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: c1(ccc2n(c3c(c2c1)ncnc3Cl)C)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1n2C)Cl
• InChI: InChI=1S/C12H10ClN3O/c1-16-9-4-3-7(17-2)5-8(9)10-11(16)12(13)15-6-14-10/h3-6H,1-2H3
• InChIKey: VKWOHOPWHUHGQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027474
• PubChem SID: 160999364
• PubChem CID: 25219861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.443452
• LogD (pH = 7.4): 2.4434524
• Log P: 2.4434524
• Molar Refractivity: 66.9905 cm^3
• Polarizability: 27.489277 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false