5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine; but-2-enedioic acid

• ChemBase ID: 155289
• Molecular Formular: C21H31NO6
• Molecular Mass: 393.47394
• Monoisotopic Mass: 393.21513772
• SMILES: CCCN(CCC)C1Cc2cc(c(cc2C1)OC)OC.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.CCCN(C1Cc2c(C1)cc(c(c2)OC)OC)CCC
• InChI: InChI=1S/C17H27NO2.C4H4O4/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20-4)12-14(13)10-15;5-3(6)1-2-4(7)8/h11-12,15H,5-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)
• InChIKey: FSIQDESGRQTFNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine; but-2-enedioic acid
• IUPAC Traditional name: 5,6-dimethoxy-N,N-dipropyl-2,3-dihydro-1H-inden-2-amine; butenedioic acid
• Synonyms: 5,6-Dimethoxy-2-(di-n-propylamino)indan maleate salt; U-99194 maleate salt

Database IDs

• CAS Number: 234757-41-6
• MDL Number: MFCD01529985
• PubChem SID: 162249427; 24277946
• PubChem CID: 71312117

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26257825
• LogD (pH = 7.4): 0.8783223
• Log P: 3.7462776
• Molar Refractivity: 83.8071 cm^3
• Polarizability: 32.587364 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: >5 mg/mL
• Apperance: white solid

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 ... DRD3(1814)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C17H27NO2 · C4H4O4

DETAILS

Sigma Aldrich - U116

Biochem/physiol Actions
U-99194 is a putative D3 antagonist with a 30-fold preference for the dopamine D3 vs. D2 receptor.