1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 154932
• Molecular Formular: C21H24Cl2N2O2
• Molecular Mass: 407.33346
• Monoisotopic Mass: 406.12148338
• SMILES: Cc1ccc2c(c1)c1c([nH]2)C(NCC1)Cc1ccc(c(c1Cl)OC)OC.Cl
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CC1NCCc2c1[nH]c1c2cc(cc1)C.Cl
• InChI: InChI=1S/C21H23ClN2O2.ClH/c1-12-4-6-16-15(10-12)14-8-9-23-17(20(14)24-16)11-13-5-7-18(25-2)21(26-3)19(13)22;/h4-7,10,17,23-24H,8-9,11H2,1-3H3;1H
• InChIKey: KPXKZZURYAXZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• Synonyms: 1-[(2-Chloro-3,4-dimethoxyphenyl)methyl]-2,3,4,9-tetrahydro-6-methyl-1H-pyrido[3,4-b]indole hydrochloride; LY 266097; LY266097

Database IDs

• CAS Number: 172895-39-5
• MDL Number: MFCD00949080
• PubChem SID: 162249070
• PubChem CID: 9953184

CALCULATED PROPERTIES

• Acid pKa: 16.606266
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4071361
• LogD (pH = 7.4): 2.845516
• Log P: 4.465271
• Molar Refractivity: 105.3898 cm^3
• Polarizability: 41.82226 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: white to tan powder

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C21H23ClN2O2 · HCl

DETAILS

Sigma Aldrich - L6670

Biochem/physiol Actions
LY266097 is a selective 5HT-2B antagonist with a pKI of 9.7 for the human cloned 5-HT2B receptor and a 100-fold greater selectivity for 5-HT2B than the human 5-HT2C and 5-HT2A.