3-(1,2,3,6-tetrahydropyridin-4-yl)-1H,4H,5H-pyrrolo[3,2-b]pyridin-5-one hydrate dihydrochloride

• ChemBase ID: 154757
• Molecular Formular: C12H17Cl2N3O2
• Molecular Mass: 306.18828
• Monoisotopic Mass: 305.06978216
• SMILES: c1cc(=O)[nH]c2c1[nH]cc2C1=CCNCC1.O.Cl.Cl
• Canonical SMILES: O=c1ccc2c([nH]1)c(c[nH]2)C1=CCNCC1.O.Cl.Cl
• InChI: InChI=1S/C12H13N3O.2ClH.H2O/c16-11-2-1-10-12(15-11)9(7-14-10)8-3-5-13-6-4-8;;;/h1-3,7,13-14H,4-6H2,(H,15,16);2*1H;1H2
• InChIKey: UXDAADMPPAHNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H,4H,5H-pyrrolo[3,2-b]pyridin-5-one hydrate dihydrochloride
• IUPAC Traditional name: 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H,4H-pyrrolo[3,2-b]pyridin-5-one hydrate dihydrochloride
• Synonyms: 1,4-Dihydro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-5H-pyrrol[3,2-b]pyridin-5-one dihydrochloride hydrate; CP-93129 dihydrochloride hydrate

Database IDs

• CAS Number: 879089-64-2(anhydrous)
• MDL Number: MFCD16875420
• PubChem SID: 162248895
• PubChem CID: 71311960

CALCULATED PROPERTIES

• Acid pKa: 12.549002
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.5853622
• LogD (pH = 7.4): -1.5098026
• Log P: 0.5911538
• Molar Refractivity: 66.0325 cm^3
• Polarizability: 23.69425 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: deionized water: ≥5 mg/mL
• Apperance: gray powder

Safety Information

• Storage Condition: desiccated
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C12H13N3O · 2HCl · xH2O

DETAILS

Sigma Aldrich - PZ0102

Biochem/physiol Actions
CP-93129 is a potent and selective 5-HT1B agonist.
Legal Information
Sold for research purposes under agreement from Pfizer, Inc.