1-(6-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid

• ChemBase ID: 114812
• Molecular Formular: C10H11ClN4O4
• Molecular Mass: 286.67174
• Monoisotopic Mass: 286.04688253
• SMILES: c1([N+](=O)[O-])c(N2CCC(C(=O)O)CC2)ncnc1Cl
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncnc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C10H11ClN4O4/c11-8-7(15(18)19)9(13-5-12-8)14-3-1-6(2-4-14)10(16)17/h5-6H,1-4H2,(H,16,17)
• InChIKey: BOYIUYTULXNVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(6-chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(6-Chloro-5-nitropyrimidin-4-yl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD07364176
• PubChem SID: 162099973
• PubChem CID: 7147231

CALCULATED PROPERTIES

• Acid pKa: 2.971472
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.89930326
• LogD (pH = 7.4): -1.8883715
• Log P: 1.5895535
• Molar Refractivity: 69.0371 cm^3
• Polarizability: 24.656328 Å^3
• Polar Surface Area: 112.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.76

Product Information

• Purity: 95+%