tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)piperazine-1-carboxylate

• ChemBase ID: 42906
• Molecular Formular: C14H19ClN4O3
• Molecular Mass: 326.77866
• Monoisotopic Mass: 326.11456817
• SMILES: c1(c(c(ncn1)Cl)C=O)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=Cc1c(Cl)ncnc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19ClN4O3/c1-14(2,3)22-13(21)19-6-4-18(5-7-19)12-10(8-20)11(15)16-9-17-12/h8-9H,4-7H2,1-3H3
• InChIKey: HZMJRORUNMFDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(6-chloro-5-formyl-4-pyrimidinyl)tetrahydro-1(2H)-pyrazinecarboxylate; tert-Butyl 4-(6-chloro-5-formyl-4-pyrimidinyl)-tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD09972225
• PubChem SID: 162047669
• PubChem CID: 25918706

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.03607
• LogD (pH = 7.4): 2.036224
• Log P: 2.0362258
• Molar Refractivity: 85.665 cm^3
• Polarizability: 31.394062 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%