1H,2H,3H,4H,9H-pyrimido[4,5-b]indole-2,4-dione

• ChemBase ID: 58559
• Molecular Formular: C10H7N3O2
• Molecular Mass: 201.18148
• Monoisotopic Mass: 201.05382648
• SMILES: c1ccc2c(c1)[nH]c1c2c(=O)[nH]c(=O)[nH]1
• Canonical SMILES: O=c1[nH]c(=O)c2c([nH]1)[nH]c1c2cccc1
• InChI: InChI=1S/C10H7N3O2/c14-9-7-5-3-1-2-4-6(5)11-8(7)12-10(15)13-9/h1-4H,(H3,11,12,13,14,15)
• InChIKey: SDJWQYSENOMSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H,4H,9H-pyrimido[4,5-b]indole-2,4-dione
• IUPAC Traditional name: 1H,3H,9H-pyrimido[4,5-b]indole-2,4-dione
• Synonyms: 1H-Pyrimido[4,5-b]indole-2,4(3H,9H)-dione

Database IDs

• MDL Number: MFCD05666484
• PubChem SID: 162063322
• PubChem CID: 387240

CALCULATED PROPERTIES

• Acid pKa: 10.571106
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.5849969
• LogD (pH = 7.4): 1.5847113
• Log P: 1.5850006
• Molar Refractivity: 54.1159 cm^3
• Polarizability: 20.686012 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false