1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 254206
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: N1(C(=O)c2nccnc2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1cnccn1
• InChI: InChI=1S/C10H11N3O3/c14-9(7-6-11-3-4-12-7)13-5-1-2-8(13)10(15)16/h3-4,6,8H,1-2,5H2,(H,15,16)
• InChIKey: DFLQHIYHFWXOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(pyrazine-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(pyrazin-2-ylcarbonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09043478
• PubChem SID: 164310116
• PubChem CID: 16771180

CALCULATED PROPERTIES

• Acid pKa: 2.9342237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2048845
• LogD (pH = 7.4): -4.164444
• Log P: -0.6825192
• Molar Refractivity: 53.6149 cm^3
• Polarizability: 20.498968 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.893

Product Information

• Purity: 95%