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

• ChemBase ID: 53147
• Molecular Formular: C10H16BN3O2
• Molecular Mass: 221.06394
• Monoisotopic Mass: 221.13355717
• SMILES: c1nc(ncc1B1OC(C(O1)(C)C)(C)C)N
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cnc(nc1)N
• InChI: InChI=1S/C10H16BN3O2/c1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7/h5-6H,1-4H3,(H2,12,13,14)
• InChIKey: BPQVMIDUTRJYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
• Synonyms: 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-pyrimidin-2-amine; 2-Aminopyrimidine-5-boronic acid pinacol ester; 2-Aminopyrimidine-5-boronic acid pinacol ester; 2-Amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine; 2-Aminopyrimidine-5-boronic acid, pinacol ester; 2-胺基嘧啶-5-硼酸频哪酯

Database IDs

• CAS Number: 402960-38-7
• MDL Number: MFCD06795685
• PubChem SID: 162057910
• PubChem CID: 17750212

CALCULATED PROPERTIES

• Acid pKa: 15.448784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6639808
• LogD (pH = 7.4): 1.664296
• Log P: 1.6643
• Molar Refractivity: 57.0238 cm^3
• Polarizability: 23.362719 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206-208°C; 209-211°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 96%; 97%; 98%