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

• ChemBase ID: 65210
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: C1N(Cc2c(C1)ncnc2Cl)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)c(Cl)ncn2)OC(C)(C)C
• InChI: InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-5-4-9-8(6-16)10(13)15-7-14-9/h7H,4-6H2,1-3H3
• InChIKey: YSSUXXNMVJXCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1056934-87-2
• MDL Number: MFCD08273922
• PubChem SID: 162030949
• PubChem CID: 56924365

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7852052
• LogD (pH = 7.4): 1.7852111
• Log P: 1.7852111
• Molar Refractivity: 69.5633 cm^3
• Polarizability: 26.447851 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%; 95+%