2-(1H-pyrazol-3-yl)ethan-1-amine

• ChemBase ID: 157
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: [nH]1nccc1CCN
• Canonical SMILES: NCCc1ccn[nH]1
• InChI: InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)
• InChIKey: JXDFEQONERDKSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-3-yl)ethan-1-amine; 2-(1H-pyrazol-5-yl)ethan-1-amine
• IUPAC Traditional name: histalog; betazole; ametazole
• Brand Name: Histalog
• Synonyms: 2-(1H-pyrazol-5-yl)ethanamine; Betazolo [DCIT]; Betazolum [INN-Latin]; Betazol [INN-Spanish]; Ametazole; Betazole

Database IDs

• CAS Number: 105-20-4
• MDL Number: MFCD10697816
• PubChem SID: 160963620; 46506808
• PubChem CID: 7741
• CHEBI ID: 59170
• ATC CODE: V04CG02
• CHEMBL: 1201323
• Chemspider ID: 7455
• Unique Ingredient Identifier: 1C065P542O
• Wikipedia Title: Betazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157824
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2725081
• LogD (pH = 7.4): -2.3841794
• Log P: -0.27831712
• Molar Refractivity: 32.396 cm^3
• Polarizability: 12.26278 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.64
• LOG S: 0.15
• Solubility (Water): 1.56e+02 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.1

Product Information

• Purity: 98%

DETAILS

DrugBank - DB00272

• Drug Groups: approved
• Description: A histamine H2 agonist used clinically to test gastric secretory function. [PubChem]
• Indication: For use clinically to test gastric secretory function.
• Pharmacology: Betazole is a histamine H2 agonist used in a test for measuring maximal production of gastric acidity or anacidity. This measurement can be used to diagnose diseases such as Zollinger-Ellison syndrome, whereby the volume of gastric and basal secretions is measured following betazole administration (greater than 60% of the maximal acid secretion following betazole stimulation). In another test, gastritis can be diagnosed given late absence of gastric acid which is unresponsive to betazole stimulation. Betazole can be used as a gastric secretory stimulant instead of histamine with the advantage of not provoking side effects and thus not requiring the use of antihistaminic compounds.
• Affected Organisms: Humans and other mammals
• Absorption: Rapid and complete.
• Protein Binding: > 99%
• External Links: Wikipedia