Atagabalin

Base Information

• Chemical Name: Atagabalin
• CAS No.: 223445-75-8
• Molecular Formula: C10H19 N O2
• Molecular Weight: 185.26
• UNII: JT7957Q2FB
• DSSTox Substance ID: DTXSID80944993
• Wikipedia: Atagabalin
• Wikidata: Q4812635
• NCI Thesaurus Code: C169790
• Metabolomics Workbench ID: 153093
• ChEMBL ID: CHEMBL593430
• Mol file: 223445-75-8.mol

Synonyms:(1-aminomethyl-3,4-dimethylcyclopentyl)acetic acid;PD 0200390;PD-0200390;PD0200390

Chemical Property of Atagabalin

Chemical Property:

• Boiling Point: 308.8±15.0 °C(Predicted)
• PKA: 4.72±0.10(Predicted)
• PSA: 63.32000
• Density: 1.006±0.06 g/cm3(Predicted)
• LogP: 2.17250
• XLogP3: -1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 185.141578849
• Heavy Atom Count: 13
• Complexity: 193

Purity/Quality:

99% ^*data from raw suppliers

ATAGABALIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(CC1C)(CC(=O)O)CN
• Isomeric SMILES: C[C@H]1CC(C[C@@H]1C)(CC(=O)O)CN
• Recent ClinicalTrials: A Dose-ranging, Multicenter Polysomnography Trial of PD 0200390 in Adults With Primary Insomnia