4-{6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridin-4-yl}benzene-1,2-diol hydrobromide

• ChemBase ID: 153702
• Molecular Formular: C14H16BrNO2S
• Molecular Mass: 342.25134
• Monoisotopic Mass: 341.00851176
• SMILES: CN1Cc2c(ccs2)C(C1)c1ccc(c(c1)O)O.Br
• Canonical SMILES: CN1Cc2sccc2C(C1)c1ccc(c(c1)O)O.Br
• InChI: InChI=1S/C14H15NO2S.BrH/c1-15-7-11(10-4-5-18-14(10)8-15)9-2-3-12(16)13(17)6-9;/h2-6,11,16-17H,7-8H2,1H3;1H
• InChIKey: WUWJEHPRFDIUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridin-4-yl}benzene-1,2-diol hydrobromide
• IUPAC Traditional name: 4-{6-methyl-4H,5H,7H-thieno[2,3-c]pyridin-4-yl}benzene-1,2-diol hydrobromide
• Synonyms: 4-(3,4-Dihydroxyphenyl)-6-methyl-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine hydrobromide; SKF-89145 hydrobromide

Database IDs

• MDL Number: MFCD04040026
• PubChem SID: 162247841; 24899555
• PubChem CID: 12888922

CALCULATED PROPERTIES

• Acid pKa: 9.401889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10016934
• LogD (pH = 7.4): 1.6483254
• Log P: 2.4753442
• Molar Refractivity: 73.3286 cm^3
• Polarizability: 27.861015 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble10 mg/mL; H2O: soluble4 mg/mL
• Apperance: off-white solid

Safety Information

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

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C14H15NO2S · HBr

DETAILS

Sigma Aldrich - S3316

Biochem/physiol Actions
D1 dopamine receptor agonist.