(4aR,8aR)-5-propyl-1H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole dihydrochloride

• ChemBase ID: 155374
• Molecular Formular: C13H23Cl2N3
• Molecular Mass: 292.24782
• Monoisotopic Mass: 291.12690311
• SMILES: CCCN1CCC[C@H]2[C@H]1Cc1cn[nH]c1C2.Cl.Cl
• Canonical SMILES: CCCN1CCC[C@H]2[C@H]1Cc1cn[nH]c1C2.Cl.Cl
• InChI: InChI=1S/C13H21N3.2ClH/c1-2-5-16-6-3-4-10-7-12-11(8-13(10)16)9-14-15-12;;/h9-10,13H,2-8H2,1H3,(H,14,15);2*1H/t10-,13-;;/m1../s1
• InChIKey: GJIGRGIGKHPYTK-OWVUFADGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-5-propyl-1H,4H,4aH,5H,6H,7H,8H,8aH,9H-pyrido[2,3-f]indazole dihydrochloride
• IUPAC Traditional name: quinpirole dihydrochloride
• Synonyms: trans-(±)-4,4a,5,6,7,8,8a,9-Octahydro-5-propyl-1H-pyrazolo[3,4-g]quinoline dihydrochloride; LY-141,865; (±)-Quinpirole dihydrochloride

Database IDs

• CAS Number: 73625-62-4
• MDL Number: MFCD01321054
• PubChem SID: 24278670; 162249512
• PubChem CID: 3057788

CALCULATED PROPERTIES

• Acid pKa: 15.385346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.420503
• LogD (pH = 7.4): -0.44365028
• Log P: 2.0311446
• Molar Refractivity: 67.269 cm^3
• Polarizability: 25.464842 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble28 mg/mL
• Apperance: white powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... DRD2(1813)

Product Information

• Empirical Formula (Hill Notation): C13H21N3 · 2HCl

DETAILS

Sigma Aldrich - Q111

Biochem/physiol Actions
D2-like dopamine receptor agonist that possesses some activity at D3 sites.
Legal Information
Manufactured and sold with the permission of Eli Lilly and Company.