benzyl 2-methanesulfonyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate

• ChemBase ID: 292078
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: O=C(N1CCc2nc(S(=O)(=O)C)ncc2C1)OCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(n2)S(=O)(=O)C)OCc1ccccc1
• InChI: InChI=1S/C16H17N3O4S/c1-24(21,22)15-17-9-13-10-19(8-7-14(13)18-15)16(20)23-11-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3
• InChIKey: FBQBCIHJTIFYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-methanesulfonyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: benzyl 2-methanesulfonyl-5H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate
• Synonyms: Benzyl 2-(methylsulfonyl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate

Database IDs

• CAS Number: 1255574-50-5
• MDL Number: MFCD17214285
• PubChem SID: 180677609
• PubChem CID: 53217058

CALCULATED PROPERTIES

• Acid pKa: 19.0665
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1505973
• LogD (pH = 7.4): 1.1505973
• Log P: 1.1505973
• Molar Refractivity: 88.4538 cm^3
• Polarizability: 34.564476 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%