3-(pyrrolidin-1-yl)pyrazine-2-carboxylic acid

• ChemBase ID: 90903
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: N1(c2nccnc2C(=O)O)CCCC1
• Canonical SMILES: OC(=O)c1nccnc1N1CCCC1
• InChI: InChI=1S/C9H11N3O2/c13-9(14)7-8(11-4-3-10-7)12-5-1-2-6-12/h3-4H,1-2,5-6H2,(H,13,14)
• InChIKey: BAVLMYRKIIYFRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidin-1-yl)pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-(pyrrolidin-1-yl)pyrazine-2-carboxylic acid
• Synonyms: 3-(Pyrrolidin-1-yl)pyrazine-2-carboxylic acid 97%

Database IDs

• MDL Number: MFCD08056310
• PubChem SID: 162077612
• PubChem CID: 15563992

CALCULATED PROPERTIES

• Acid pKa: 3.8339267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.984689
• LogD (pH = 7.4): -2.5592055
• Log P: 0.6896331
• Molar Refractivity: 50.9115 cm^3
• Polarizability: 18.715822 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true