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

• ChemBase ID: 12505
• Molecular Formular: C10H6ClN3
• Molecular Mass: 203.62774
• Monoisotopic Mass: 203.02502489
• SMILES: c12c3c([nH]c1c(ncn2)Cl)cccc3
• Canonical SMILES: Clc1ncnc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C10H6ClN3/c11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9/h1-5,14H
• InChIKey: RDAAOOPSZHGKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5H-pyrimido[5,4-b]indole
• IUPAC Traditional name: 4-chloro-5H-pyrimido[5,4-b]indole
• Synonyms: 1-Chloro-9H-2,4,9-triaza-fluorene; 4-chloro-5H-pyrimido[5,4-b]indole

Database IDs

• CAS Number: 98792-02-0
• MDL Number: MFCD00457089
• PubChem SID: 160975812
• PubChem CID: 5708347

CALCULATED PROPERTIES

• Acid pKa: 10.703906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.377445
• LogD (pH = 7.4): 2.3772583
• Log P: 2.3774476
• Molar Refractivity: 55.6306 cm^3
• Polarizability: 23.238564 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