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

• ChemBase ID: 67739
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: c1nc2c(c(n1)Cl)CCN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2Cl)OC(C)(C)C
• InChI: InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-5-4-8-9(6-16)14-7-15-10(8)13/h7H,4-6H2,1-3H3
• InChIKey: XYHXUYOSXZHUSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1053656-57-7
• MDL Number: MFCD11109465
• PubChem SID: 162033474
• PubChem CID: 52987620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8368568
• LogD (pH = 7.4): 1.8368596
• Log P: 1.8368596
• Molar Refractivity: 69.6189 cm^3
• Polarizability: 26.446787 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%