2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol

• ChemBase ID: 154472
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: CCC1(CC2c3cc(c(cc3CCN2CC1CC(C)C)OC)OC)O
• Canonical SMILES: CCC1(O)CC2N(CC1CC(C)C)CCc1c2cc(OC)c(c1)OC
• InChI: InChI=1S/C21H33NO3/c1-6-21(23)12-18-17-11-20(25-5)19(24-4)10-15(17)7-8-22(18)13-16(21)9-14(2)3/h10-11,14,16,18,23H,6-9,12-13H2,1-5H3
• InChIKey: TUNMGCULOKMBNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol
• IUPAC Traditional name: 2-ethyl-9,10-dimethoxy-3-(2-methylpropyl)-1H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol
• Synonyms: 2-Hydroxy-2-ethyl-3-isobutyl-9,10-dimethoxy-1,2,3,4,5,6,7-hexahydrobenzo[a]chinolizine; Ro 4-1284

Database IDs

• CAS Number: 303-75-3
• MDL Number: MFCD01663028
• PubChem SID: 162248611
• PubChem CID: 9345

CALCULATED PROPERTIES

• Acid pKa: 14.459246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.57662773
• LogD (pH = 7.4): 2.3226464
• Log P: 3.4755943
• Molar Refractivity: 101.5604 cm^3
• Polarizability: 39.911663 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble16 mg/mL
• Apperance: solid

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H33NO3

DETAILS

Sigma Aldrich - R9157

Biochem/physiol Actions
Ro 4-1284 is a reversible VMAT2 inhibitor.