5-chloro-2-(morpholin-4-yl)pyrimidine-4-carboxylic acid

• ChemBase ID: 253446
• Molecular Formular: C9H10ClN3O3
• Molecular Mass: 243.647
• Monoisotopic Mass: 243.04106888
• SMILES: n1c(C(=O)O)c(cnc1N1CCOCC1)Cl
• Canonical SMILES: OC(=O)c1nc(ncc1Cl)N1CCOCC1
• InChI: InChI=1S/C9H10ClN3O3/c10-6-5-11-9(12-7(6)8(14)15)13-1-3-16-4-2-13/h5H,1-4H2,(H,14,15)
• InChIKey: COKXEMMIPVQCNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02709682
• PubChem SID: 164309356
• PubChem CID: 2324915

CALCULATED PROPERTIES

• Acid pKa: 3.8825145
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.374054
• LogD (pH = 7.4): -1.9656559
• Log P: 1.2655427
• Molar Refractivity: 57.8604 cm^3
• Polarizability: 21.466087 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.0

Product Information

• Purity: 95%