dimethyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine hydrochloride

• ChemBase ID: 84723
• Molecular Formular: C15H25BClNO2
• Molecular Mass: 297.6285
• Monoisotopic Mass: 297.16668713
• SMILES: B1(c2ccc(cc2)CN(C)C)OC(C(O1)(C)C)(C)C.Cl
• Canonical SMILES: CN(Cc1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C.Cl
• InChI: InChI=1S/C15H24BNO2.ClH/c1-14(2)15(3,4)19-16(18-14)13-9-7-12(8-10-13)11-17(5)6;/h7-10H,11H2,1-6H3;1H
• InChIKey: WQRBUTFEVSUAFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine hydrochloride
• IUPAC Traditional name: dimethyl({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine hydrochloride
• Synonyms: 4-[(N,N-Dimethylamino)methyl]benzeneboronic acid pinacol ester hydrochloride; 4-((N,N-DIMETHYLAMINO)METHYL)PHENYLBORONIC ACID PINACOL ESTER HCL

Database IDs

• CAS Number: 1073371-85-3
• MDL Number: MFCD07771993
• PubChem SID: 162071839
• PubChem CID: 44118821

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73737997
• LogD (pH = 7.4): 2.5336144
• Log P: 3.7873
• Molar Refractivity: 74.2558 cm^3
• Polarizability: 31.068987 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%