[3-(1H-imidazol-1-yl)propyl]({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine

• ChemBase ID: 297785
• Molecular Formular: C19H28BN3O2
• Molecular Mass: 341.25552
• Monoisotopic Mass: 341.22745755
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)CNCCCn1ccnc1
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)CNCCCn1cncc1
• InChI: InChI=1S/C19H28BN3O2/c1-18(2)19(3,4)25-20(24-18)17-8-6-16(7-9-17)14-21-10-5-12-23-13-11-22-15-23/h6-9,11,13,15,21H,5,10,12,14H2,1-4H3
• InChIKey: OJNUJXDRCCIJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)propyl]({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• IUPAC Traditional name: [3-(imidazol-1-yl)propyl]({[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl})amine
• Synonyms: 4-[3-(1-Imidazolyl)propylaminomethyl]phenylboronic acid pinacol ester; N-[3-(1-Imidazolyl)propyl)]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzylamine; 4-[3-(1-Imidazolyl)propylaminomethyl]benzeneboronic acid pinacol ester; 4-[3-(1-咪唑基)丙基氨基甲基]苯硼酸频哪醇酯

Database IDs

• CAS Number: 1257648-78-4
• MDL Number: MFCD12546046
• PubChem SID: 180683316
• PubChem CID: 57416871

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9245034
• LogD (pH = 7.4): 1.0557902
• Log P: 3.2992
• Molar Refractivity: 95.767 cm^3
• Polarizability: 39.224583 Å^3
• Polar Surface Area: 48.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A