N-(2-methoxyethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

• ChemBase ID: 292185
• Molecular Formular: C13H22BN3O3
• Molecular Mass: 279.14308
• Monoisotopic Mass: 279.17542198
• SMILES: CC1(C)C(C)(C)OB(c2cnc(NCCOC)nc2)O1
• Canonical SMILES: COCCNc1ncc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H22BN3O3/c1-12(2)13(3,4)20-14(19-12)10-8-16-11(17-9-10)15-6-7-18-5/h8-9H,6-7H2,1-5H3,(H,15,16,17)
• InChIKey: UTVRNERUNTXJIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• Synonyms: N-(2-Methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

Database IDs

• CAS Number: 1202805-24-0
• MDL Number: MFCD12546559
• PubChem SID: 180677716
• PubChem CID: 46739648

CALCULATED PROPERTIES

• Molar Refractivity: 73.5607 cm^3
• Polarizability: 29.585262 Å^3
• Polar Surface Area: 65.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.91952
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8564073
• LogD (pH = 7.4): 1.8565974
• Log P: 1.8566

PROPERTIES

Product Information

• Purity: 95+%