tert-butyl 2,4-dichloro-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate

• ChemBase ID: 67549
• Molecular Formular: C13H17Cl2N3O2
• Molecular Mass: 318.19898
• Monoisotopic Mass: 317.06978216
• SMILES: N1(CCc2c(CC1)c(nc(n2)Cl)Cl)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)c(Cl)nc(n2)Cl)OC(C)(C)C
• InChI: InChI=1S/C13H17Cl2N3O2/c1-13(2,3)20-12(19)18-6-4-8-9(5-7-18)16-11(15)17-10(8)14/h4-7H2,1-3H3
• InChIKey: HNTXDMDMFRAXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,4-dichloro-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
• IUPAC Traditional name: tert-butyl 2,4-dichloro-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
• Synonyms: tert-Butyl 2,4-dichloro-5,6,8,9-tetrahydropyrimido-[4,5-d]azepine-7-carboxylate; tert-Butyl 2,4-dichloro-8,9-dihydro-5H-pyrimido[4,5-d]azepine-7(6H)-carboxylate

Database IDs

• CAS Number: 1065114-27-3
• MDL Number: MFCD11111564
• PubChem SID: 162033284
• PubChem CID: 25067301

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9824226
• LogD (pH = 7.4): 2.9824226
• Log P: 2.9824226
• Molar Refractivity: 79.8169 cm^3
• Polarizability: 30.336302 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+%