5-chloro-2-[(furan-2-ylmethyl)amino]pyrimidine-4-carboxylic acid

• ChemBase ID: 255933
• Molecular Formular: C10H8ClN3O3
• Molecular Mass: 253.64182
• Monoisotopic Mass: 253.02541881
• SMILES: c1(nc(ncc1Cl)NCc1occc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc(NCc2ccco2)ncc1Cl
• InChI: InChI=1S/C10H8ClN3O3/c11-7-5-13-10(14-8(7)9(15)16)12-4-6-2-1-3-17-6/h1-3,5H,4H2,(H,15,16)(H,12,13,14)
• InChIKey: OIGSTMMHDNRYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(furan-2-ylmethyl)amino]pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-[(furan-2-ylmethyl)amino]pyrimidine-4-carboxylic acid
• Synonyms: 5-chloro-2-[(2-furylmethyl)amino]pyrimidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11099406
• PubChem SID: 164311843
• PubChem CID: 39869542

CALCULATED PROPERTIES

• Acid pKa: 3.8924584
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.004769625
• LogD (pH = 7.4): -1.5969154
• Log P: 1.6334972
• Molar Refractivity: 61.5546 cm^3
• Polarizability: 22.414484 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.898

Product Information

• Purity: 95%