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

• ChemBase ID: 53152
• Molecular Formular: C12H15Cl2N3O2
• Molecular Mass: 304.1724
• Monoisotopic Mass: 303.0541321
• SMILES: c1(nc(c2c(n1)CCN(C2)C(=O)OC(C)(C)C)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)c2c(n1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15Cl2N3O2/c1-12(2,3)19-11(18)17-5-4-8-7(6-17)9(13)16-10(14)15-8/h4-6H2,1-3H3
• InChIKey: YPTQBCCFRRAECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 635698-56-5
• MDL Number: MFCD08273933
• PubChem SID: 162057915
• PubChem CID: 17998716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6937613
• LogD (pH = 7.4): 2.6937616
• Log P: 2.6937616
• Molar Refractivity: 75.0619 cm^3
• Polarizability: 28.512722 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+%