8-bromo-3-(2-hydroxyethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 188769
• Molecular Formular: C12H10BrN3O2
• Molecular Mass: 308.1307
• Monoisotopic Mass: 306.99563858
• SMILES: c12c(ncn(c2=O)CCO)c2c([nH]1)ccc(c2)Br
• Canonical SMILES: OCCn1cnc2c(c1=O)[nH]c1c2cc(cc1)Br
• InChI: InChI=1S/C12H10BrN3O2/c13-7-1-2-9-8(5-7)10-11(15-9)12(18)16(3-4-17)6-14-10/h1-2,5-6,15,17H,3-4H2
• InChIKey: BICIOCRAJCFFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3-(2-hydroxyethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 8-bromo-3-(2-hydroxyethyl)-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164244679
• PubChem CID: 904646

CALCULATED PROPERTIES

• Acid pKa: 10.976951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0456363
• LogD (pH = 7.4): 1.0457282
• Log P: 1.0458316
• Molar Refractivity: 72.6752 cm^3
• Polarizability: 27.314516 Å^3
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds