tert-butyl 4-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate

• ChemBase ID: 42907
• Molecular Formular: C14H21ClN4O3
• Molecular Mass: 328.79454
• Monoisotopic Mass: 328.13021823
• SMILES: c1(c(c(ncn1)Cl)CO)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: OCc1c(Cl)ncnc1N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H21ClN4O3/c1-14(2,3)22-13(21)19-6-4-18(5-7-19)12-10(8-20)11(15)16-9-17-12/h9,20H,4-8H2,1-3H3
• InChIKey: IFMZXONHGLMRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
• Synonyms: tert-Butyl 4-[6-chloro-5-(hydroxymethyl)-4-pyrimidinyl]tetrahydro-1(2H)-pyrazinecarboxylate

Database IDs

• MDL Number: MFCD09972226
• PubChem SID: 162047670
• PubChem CID: 25918708

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.5563675
• Log P: 1.5563736
• Molar Refractivity: 85.8969 cm^3
• Polarizability: 31.932863 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.017055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5558944

PROPERTIES

Physical Property

• Melting Point: 151 - 153 °C; 151-153°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%