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

• ChemBase ID: 153707
• Molecular Formular: C13H14BrNO2S
• Molecular Mass: 328.22476
• Monoisotopic Mass: 326.99286169
• SMILES: c1cc(c(cc1C1CNCc2c1ccs2)O)O.Br
• Canonical SMILES: Oc1ccc(cc1O)C1CNCc2c1ccs2.Br
• InChI: InChI=1S/C13H13NO2S.BrH/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13;/h1-5,10,14-16H,6-7H2;1H
• InChIKey: QAIGGSDECIJPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4H,5H,6H,7H-thieno[2,3-c]pyridin-4-yl}benzene-1,2-diol hydrobromide
• IUPAC Traditional name: 4-{4H,5H,6H,7H-thieno[2,3-c]pyridin-4-yl}benzene-1,2-diol hydrobromide
• Synonyms: 4-(3,4-Dihydroxyphenyl)-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine; SKF-89626 hydrobromide

Database IDs

• MDL Number: MFCD04040024
• PubChem SID: 162247846; 24278702
• PubChem CID: 11957695

CALCULATED PROPERTIES

• Acid pKa: 9.517802
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6520411
• LogD (pH = 7.4): 0.8286957
• Log P: 1.9316982
• Molar Refractivity: 68.0339 cm^3
• Polarizability: 26.022243 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble11 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 ... DRD1(1812)

Product Information

• Purity: >98% (HPLC)
• Empirical Formula (Hill Notation): C13H13NO2S · HBr

DETAILS

Sigma Aldrich - S3066

Biochem/physiol Actions
D1 dopamine receptor agonist.