3-[5-(1-methanesulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid

• ChemBase ID: 62684
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: S(=O)(=O)(N1C(c2ncc(nc2)CCC(=O)O)CCC1)C
• Canonical SMILES: OC(=O)CCc1ncc(nc1)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C12H17N3O4S/c1-20(18,19)15-6-2-3-11(15)10-8-13-9(7-14-10)4-5-12(16)17/h7-8,11H,2-6H2,1H3,(H,16,17)
• InChIKey: DZUWZEQGPCPRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1-methanesulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(1-methanesulfonylpyrrolidin-2-yl)pyrazin-2-yl]propanoic acid
• Synonyms: 3-[5-(1-Methanesulfonyl-pyrrolidin-2-yl)-pyrazin-2-yl]-propionic acid

Database IDs

• MDL Number: MFCD18381720
• PubChem SID: 162028423
• PubChem CID: 66510110

CALCULATED PROPERTIES

• Acid pKa: 3.2396019
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.383731
• LogD (pH = 7.4): -4.5816026
• Log P: -1.1433105
• Molar Refractivity: 70.408 cm^3
• Polarizability: 28.49288 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false