ethyl 2-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino}acetate

• ChemBase ID: 291162
• Molecular Formular: C14H22BN3O4
• Molecular Mass: 307.15318
• Monoisotopic Mass: 307.1703366
• SMILES: O=C(OCC)CNc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H22BN3O4/c1-6-20-11(19)9-18-12-16-7-10(8-17-12)15-21-13(2,3)14(4,5)22-15/h7-8H,6,9H2,1-5H3,(H,16,17,18)
• InChIKey: HSOCAWHXCILLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino}acetate
• IUPAC Traditional name: ethyl 2-{[5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino}acetate
• Synonyms: Ethyl 2-((5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl)amino)acetate

Database IDs

• CAS Number: 1202805-23-9
• MDL Number: MFCD12546563
• PubChem SID: 180676693
• PubChem CID: 46739653

CALCULATED PROPERTIES

• Acid pKa: 15.229744
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9373999
• LogD (pH = 7.4): 1.9374
• Log P: 1.9374
• Molar Refractivity: 78.1195 cm^3
• Polarizability: 31.51992 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%