4,8-dichloro-5H-pyrimido[5,4-b]indole

• ChemBase ID: 36040
• Molecular Formular: C10H5Cl2N3
• Molecular Mass: 238.0728
• Monoisotopic Mass: 236.98605254
• SMILES: c1(ccc2[nH]c3c(c2c1)ncnc3Cl)Cl
• Canonical SMILES: Clc1ccc2c(c1)c1ncnc(c1[nH]2)Cl
• InChI: InChI=1S/C10H5Cl2N3/c11-5-1-2-7-6(3-5)8-9(15-7)10(12)14-4-13-8/h1-4,15H
• InChIKey: NYENQGWXUPLPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dichloro-5H-pyrimido[5,4-b]indole
• IUPAC Traditional name: 4,8-dichloro-5H-pyrimido[5,4-b]indole
• Synonyms: 4,8-Dichloro-5H-pyrimido[5,4-b]indole

Database IDs

• MDL Number: MFCD01327543
• PubChem SID: 160999347
• PubChem CID: 25219848

CALCULATED PROPERTIES

• Acid pKa: 10.590195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.981489
• LogD (pH = 7.4): 2.9812462
• Log P: 2.9814923
• Molar Refractivity: 60.4354 cm^3
• Polarizability: 25.069614 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