(5aR,9aR)-6-propyl-5H,5aH,6H,7H,8H,9H,9aH,10H-pyrido[2,3-g]quinazolin-2-amine dihydrochloride

• ChemBase ID: 133693
• Molecular Formular: C14H24Cl2N4
• Molecular Mass: 319.27316
• Monoisotopic Mass: 318.13780215
• SMILES: CCCN1CCC[C@H]2[C@H]1Cc1cnc(nc1C2)N.Cl.Cl
• Canonical SMILES: CCCN1CCC[C@H]2[C@H]1Cc1cnc(nc1C2)N.Cl.Cl
• InChI: InChI=1S/C14H22N4.2ClH/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12;;/h9-10,13H,2-8H2,1H3,(H2,15,16,17);2*1H/t10-,13-;;/m1../s1
• InChIKey: WDEMLQIGYYLRRX-OWVUFADGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5aR,9aR)-6-propyl-5H,5aH,6H,7H,8H,9H,9aH,10H-pyrido[2,3-g]quinazolin-2-amine dihydrochloride
• IUPAC Traditional name: quinelorane dihydrochloride
• Synonyms: (5aR-trans)-5,5a,6,7,8,9,9a,10-Octahydro-6-propylpyrido[2,3-g]quinazolin-2-amine dihydrochloride; LY-163,502; Quinelorane dihydrochloride

Database IDs

• CAS Number: 97548-97-5
• MDL Number: MFCD00903730
• PubChem SID: 162227970; 24277930
• PubChem CID: 68728

CALCULATED PROPERTIES

• Acid pKa: 17.359142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6403475
• LogD (pH = 7.4): -0.41390994
• Log P: 1.7631327
• Molar Refractivity: 74.437 cm^3
• Polarizability: 28.005344 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >10 mg/mL
• Apperance: white crystalline

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

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

DETAILS

Sigma Aldrich - Q110

Biochem/physiol Actions
D2 dopamine receptor agonist; 2-aminopyridine analog of quinpirole.
Legal Information
Manufactured and sold with the permission of Eli Lilly and Company.