4-[(3-(1H-Imidazol-1-yl)propyl)aminomethyl]phenylboronic acid pinacol ester

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Product Information

Molecular Formula:
C19H28BN3O2
Molecular Weight:
341.26
Description
Acting as a potent inhibitor, 4-[(3-(1H-Imidazol-1-yl)propyl)aminomethyl]phenylboronic acid pinacol ester targets specific proteins involved in cancer progression, thereby preventing tumor growth and metastasis.
Synonyms
N-[(3-1H-Imidazol-1-yl)propyl]-4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzylamine
IUPAC Name
3-imidazol-1-yl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]propan-1-amine
Canonical SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CNCCCN3C=CN=C3
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
InChI Key
OJNUJXDRCCIJCB-UHFFFAOYSA-N
Melting Point
75-81 °C
Flash Point
Not applicable
Purity
97%

Safety Information

Hazards
H315 - H319 - H335
Precautionary Statement
P302 + P352 - P305 + P351 + P338

Computed Properties

Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
7
Exact Mass
341.2274573 g/mol
Monoisotopic Mass
341.2274573 g/mol
Topological Polar Surface Area
48.3Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
409
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-113603688-A N-type organic interface material and preparation method and application thereof 2021-06-23
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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