1-[2-(3-chloropyrazin-2-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase ID: 62656
• Molecular Formular: C13H18ClN3O
• Molecular Mass: 267.75452
• Monoisotopic Mass: 267.11383989
• SMILES: N1(C(=O)C(C)(C)C)C(c2c(nccn2)Cl)CCC1
• Canonical SMILES: O=C(C(C)(C)C)N1CCCC1c1nccnc1Cl
• InChI: InChI=1S/C13H18ClN3O/c1-13(2,3)12(18)17-8-4-5-9(17)10-11(14)16-7-6-15-10/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: DILFRUJOGDMDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-chloropyrazin-2-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[2-(3-chloropyrazin-2-yl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
• Synonyms: 1-[2-(3-Chloro-pyrazin-2-yl)-pyrrolidin-1-yl]-2,2-dimethyl-propan-1-one

Database IDs

• MDL Number: MFCD19691594
• PubChem SID: 162028395
• PubChem CID: 66509941

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0291748
• LogD (pH = 7.4): 2.029176
• Log P: 2.029176
• Molar Refractivity: 70.8907 cm^3
• Polarizability: 27.561293 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false