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

• ChemBase ID: 64675
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: c1(S(=O)(=O)C)nc2c(CN(C(=O)OC(C)(C)C)CC2)cn1
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(n2)S(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C13H19N3O4S/c1-13(2,3)20-12(17)16-6-5-10-9(8-16)7-14-11(15-10)21(4,18)19/h7H,5-6,8H2,1-4H3
• InChIKey: XJOLEDYHJUZKPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-methanesulfonyl-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate
• IUPAC Traditional name: tert-butyl 2-methanesulfonyl-5H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate
• Synonyms: tert-Butyl 7,8-dihydro-2-(methylsulfonyl)pyrido[4,3-d]pyrimidine-6(5H)-carboxylate; tert-Butyl 7,8-dihydro-2-(methylsulfonyl)pyrido-[4,3-d]pyrimidine-6(5H)-carboxylate

Database IDs

• CAS Number: 259809-79-5
• MDL Number: MFCD09839783
• PubChem SID: 162030414
• PubChem CID: 22709841

CALCULATED PROPERTIES

• Acid pKa: 19.0665
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.48008382
• LogD (pH = 7.4): 0.48008382
• Log P: 0.48008382
• Molar Refractivity: 77.6468 cm^3
• Polarizability: 30.543621 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%