dimethyl({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine hydrochloride

• ChemBase ID: 84733
• Molecular Formular: C15H25BClNO2
• Molecular Mass: 297.6285
• Monoisotopic Mass: 297.16668713
• SMILES: B1(c2cc(ccc2)CN(C)C)OC(C)(C)C(O1)(C)C.Cl
• Canonical SMILES: CN(Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C)C.Cl
• InChI: InChI=1S/C15H24BNO2.ClH/c1-14(2)15(3,4)19-16(18-14)13-9-7-8-12(10-13)11-17(5)6;/h7-10H,11H2,1-6H3;1H
• InChIKey: DGNKUKSUIDITDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine hydrochloride
• IUPAC Traditional name: dimethyl({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine hydrochloride
• Synonyms: 3-[(N,N-Dimethylamino)methyl]benzeneboronic acid pinacol ester hydrochloride; 3-((N,N-DIMETHYLAMINO)METHYL)PHENYL BORONIC ACID PINACOL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 1036991-19-1
• MDL Number: MFCD06657878
• PubChem SID: 162071849
• PubChem CID: 44118822

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7278091
• LogD (pH = 7.4): 2.5227265
• Log P: 3.7873
• Molar Refractivity: 74.2558 cm^3
• Polarizability: 31.069038 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%