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

• ChemBase ID: 36060
• Molecular Formular: C12H10ClN3
• Molecular Mass: 231.6809
• Monoisotopic Mass: 231.05632502
• SMILES: c1(ccc2n(c3c(c2c1)ncnc3Cl)C)C
• Canonical SMILES: Cc1ccc2c(c1)c1ncnc(c1n2C)Cl
• InChI: InChI=1S/C12H10ClN3/c1-7-3-4-9-8(5-7)10-11(16(9)2)12(13)15-6-14-10/h3-6H,1-2H3
• InChIKey: OOFAQDWZOOIYNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027476
• PubChem SID: 160999367
• PubChem CID: 25219862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1145446
• LogD (pH = 7.4): 3.1145449
• Log P: 3.1145449
• Molar Refractivity: 65.5685 cm^3
• Polarizability: 26.764584 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false