2-cyclopentylpyrimidine-4-carboxylic acid

• ChemBase ID: 245074
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: n1c(nccc1C(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)c1ccnc(n1)C1CCCC1
• InChI: InChI=1S/C10H12N2O2/c13-10(14)8-5-6-11-9(12-8)7-3-1-2-4-7/h5-7H,1-4H2,(H,13,14)
• InChIKey: DAICBHAXXNOKAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopentylpyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopentylpyrimidine-4-carboxylic acid
• Synonyms: 2-cyclopentylpyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD16866569
• PubChem SID: 164300984
• PubChem CID: 62748298

CALCULATED PROPERTIES

• Acid pKa: 3.5392547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.093083896
• LogD (pH = 7.4): -1.3420817
• Log P: 2.0696142
• Molar Refractivity: 50.8321 cm^3
• Polarizability: 19.31108 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.161

Product Information

• Purity: 95%