2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one hydrochloride

• ChemBase ID: 154969
• Molecular Formular: C12H12ClN3O
• Molecular Mass: 249.69618
• Monoisotopic Mass: 249.0668897
• SMILES: c1cnccc1c1cc2c([nH]1)CCNC2=O.Cl
• Canonical SMILES: O=C1NCCc2c1cc([nH]2)c1ccncc1.Cl
• InChI: InChI=1S/C12H11N3O.ClH/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12;/h1-2,4-5,7,15H,3,6H2,(H,14,16);1H
• InChIKey: IMVNFURYBZMFDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one hydrochloride
• IUPAC Traditional name: 2-(pyridin-4-yl)-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one hydrochloride
• Synonyms: 1,5,6,7-Tetrahydro-2-(4-pyridinyl)-4H-pyrrolo[3,2-c]pyridin-4-one hydrochloride; 2-Pyridin-4-yl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one hydrochloride; PHA-00767491 hydrochloride; PHA 767491 hydrochloride

Database IDs

• CAS Number: 845538-12-7
• MDL Number: MFCD11519962
• PubChem SID: 162249107
• PubChem CID: 11715766

CALCULATED PROPERTIES

• Acid pKa: 11.970495
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.07001413
• LogD (pH = 7.4): 0.20604421
• Log P: 0.2081885
• Molar Refractivity: 60.9462 cm^3
• Polarizability: 23.865978 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >25 mg/mL
• Apperance: off-white to yellow powder

Safety Information

• German water hazard class: 3

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H11N3O · xHCl

DETAILS

Sigma Aldrich - PZ0178

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
PHA-767491 is a potent and selective ATP-competitive dual inhibitor cdc7/cdk9. PHA-767491 blocks DNA synthesis and affects the phosphorylation of the replicative DNA helicase at Cdc7-dependent phosphorylation sites.