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

• ChemBase ID: 298881
• Molecular Formular: C12H19BN2O2
• Molecular Mass: 234.10246
• Monoisotopic Mass: 234.15395826
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)N)C
• Canonical SMILES: Nc1ncc(cc1C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H19BN2O2/c1-8-6-9(7-15-10(8)14)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3,(H2,14,15)
• InChIKey: BWEOUBYDXFBFMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• IUPAC Traditional name: 3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
• Synonyms: 2-Amino-3-methylpyridine-5-boronic acid pinacol ester; 2-氨基-3-甲基吡啶-5-硼酸频哪酯

Database IDs

• CAS Number: 1111637-91-2
• MDL Number: MFCD12923388
• PubChem SID: 180684412
• PubChem CID: 53216772

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.304352
• LogD (pH = 7.4): 2.9505057
• Log P: 2.9711
• Molar Refractivity: 63.6113 cm^3
• Polarizability: 26.00534 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 96%