5-chloro-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid

• ChemBase ID: 253722
• Molecular Formular: C9H10ClN3O2
• Molecular Mass: 227.6476
• Monoisotopic Mass: 227.04615426
• SMILES: n1c(C(=O)O)c(cnc1N1CCCC1)Cl
• Canonical SMILES: OC(=O)c1nc(ncc1Cl)N1CCCC1
• InChI: InChI=1S/C9H10ClN3O2/c10-6-5-11-9(12-7(6)8(14)15)13-3-1-2-4-13/h5H,1-4H2,(H,14,15)
• InChIKey: QSLMZZIXTMLEFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid
• Synonyms: 5-chloro-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD02709783
• PubChem SID: 164309632
• PubChem CID: 2312491

CALCULATED PROPERTIES

• Acid pKa: 3.8848593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25056133
• LogD (pH = 7.4): -1.341171
• Log P: 1.8898407
• Molar Refractivity: 56.3269 cm^3
• Polarizability: 20.703632 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.979

Product Information

• Purity: 95%