2-(2-{[(benzyloxy)carbonyl]amino}ethyl)pyrimidine-5-carboxylic acid

• ChemBase ID: 803836
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: c1(cnc(nc1)CCNC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(OCc1ccccc1)NCCc1ncc(cn1)C(=O)O
• InChI: InChI=1S/C15H15N3O4/c19-14(20)12-8-17-13(18-9-12)6-7-16-15(21)22-10-11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,16,21)(H,19,20)
• InChIKey: QUHIVFCKCMELLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(benzyloxy)carbonyl]amino}ethyl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(2-{[(benzyloxy)carbonyl]amino}ethyl)pyrimidine-5-carboxylic acid
• Synonyms: 2-(2-([(BENZYLOXY)CARBONYL]AMINO)ETHYL)PYRIMIDINE-5-CARBOXYLIC ACID

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08843967
• LogD (pH = 7.4): -1.6779736
• Log P: 1.6186053
• Molar Refractivity: 78.342 cm^3
• Polarizability: 29.788017 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.7959113

PROPERTIES

Product Information

• Purity: 98%