3-bromo-1-methyl-1H-pyrrolo[2,3-c]pyridin-7-ol

• ChemBase ID: 285128
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: c12n(cc(c1ccnc2O)Br)C
• Canonical SMILES: Cn1cc(c2c1c(O)ncc2)Br
• InChI: InChI=1S/C8H7BrN2O/c1-11-4-6(9)5-2-3-10-8(12)7(5)11/h2-4H,1H3,(H,10,12)
• InChIKey: VRXXFZNSNISYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-methyl-1H-pyrrolo[2,3-c]pyridin-7-ol
• IUPAC Traditional name: 3-bromo-1-methylpyrrolo[2,3-c]pyridin-7-ol
• Synonyms: 3-bromo-1-methyl-1H,6H,7H-pyrrolo[2,3-c]pyridin-7-one

Database IDs

• MDL Number: MFCD21602496
• PubChem SID: 180670659
• PubChem CID: 73994664

CALCULATED PROPERTIES

• Acid pKa: 12.255447
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.137604
• LogD (pH = 7.4): 2.1376495
• Log P: 2.1376562
• Molar Refractivity: 49.8015 cm^3
• Polarizability: 19.799116 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.037

Product Information

• Purity: 95%