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

• ChemBase ID: 64668
• Molecular Formular: C12H15Cl2N3O2
• Molecular Mass: 304.1724
• Monoisotopic Mass: 303.0541321
• SMILES: n1c(c2c(nc1Cl)CN(C(=O)OC(C)(C)C)CC2)Cl
• Canonical SMILES: Clc1nc2CN(CCc2c(n1)Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15Cl2N3O2/c1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13/h4-6H2,1-3H3
• InChIKey: SAEOMPAQDWZLHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 916420-27-4
• MDL Number: MFCD09025732
• PubChem SID: 162030407
• PubChem CID: 37819032

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.74541
• LogD (pH = 7.4): 2.74541
• Log P: 2.74541
• Molar Refractivity: 75.1175 cm^3
• Polarizability: 28.511797 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+%