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

• ChemBase ID: 52767
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: c12c(cnc(n1)OC)CN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ncc2c(n1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H19N3O3/c1-13(2,3)19-12(17)16-6-5-10-9(8-16)7-14-11(15-10)18-4/h7H,5-6,8H2,1-4H3
• InChIKey: ZCQWTDGQUOIOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 900156-22-1
• MDL Number: MFCD17011888
• PubChem SID: 162057530
• PubChem CID: 49758029

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.482101
• LogD (pH = 7.4): 1.482104
• Log P: 1.4821041
• Molar Refractivity: 70.1064 cm^3
• Polarizability: 27.010435 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: oil °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%