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

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

Inquiry

Molecular Formula:

C19H28BN3O2

Molecular Weight:

341.26

CAS Number:

1257648-78-4

Catalog Number:

1257648-78-4

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

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

341.2274573 g/mol

Monoisotopic Mass

341.2274573 g/mol

Topological Polar Surface Area

48.3Å²

Heavy Atom Count

Formal Charge

Complexity

409

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

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

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The dilution calculator equation

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