tert-butyl 4-(6-chloro-2-methylpyrimidin-4-yl)piperazine-1-carboxylate

• ChemBase ID: 44594
• Molecular Formular: C14H21ClN4O2
• Molecular Mass: 312.79514
• Monoisotopic Mass: 312.13530361
• SMILES: c1(nc(nc(c1)Cl)C)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: Clc1nc(C)nc(c1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21ClN4O2/c1-10-16-11(15)9-12(17-10)18-5-7-19(8-6-18)13(20)21-14(2,3)4/h9H,5-8H2,1-4H3
• InChIKey: IHNJQIINOHRIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 203519-37-3
• MDL Number: MFCD09972246
• PubChem SID: 162049357
• PubChem CID: 18697994

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.892892
• LogD (pH = 7.4): 2.9038906
• Log P: 2.9040327
• Molar Refractivity: 83.7054 cm^3
• Polarizability: 31.190662 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%