2-(pyrrolidin-1-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 50254
• Molecular Formular: C9H11N3O2
• Molecular Mass: 193.20254
• Monoisotopic Mass: 193.08512661
• SMILES: c1(ncc(C(=O)O)cn1)N1CCCC1
• Canonical SMILES: OC(=O)c1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C9H11N3O2/c13-8(14)7-5-10-9(11-6-7)12-3-1-2-4-12/h5-6H,1-4H2,(H,13,14)
• InChIKey: BARCKZNRVNLERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(1-Pyrrolidinyl)-5-pyrimidinecarboxylic acid; 2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid

Database IDs

• CAS Number: 253315-06-9
• MDL Number: MFCD09054869
• PubChem SID: 162055017
• PubChem CID: 6622038

CALCULATED PROPERTIES

• Acid pKa: 3.9110394
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.70090735
• LogD (pH = 7.4): -2.3109658
• Log P: 0.89994574
• Molar Refractivity: 51.8941 cm^3
• Polarizability: 18.711988 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%