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Screening compounds

Benexate

Also known as Benexato, Benzyl 2-((trans-4-(guanidinomethyl)cyclohexanecarbonyl)oxy)benzoate, benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate

CAS 78718-52-2Formula C23H27N3O4Molar mass 409.49 g/mol
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Benexate chemical structure, C23H27N3O4, CAS 78718-52-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
78718-52-2
Formula
C23H27N3O4
Molar mass
409.49 g/mol
HS code
292529
Category
Screening compounds

What is Benexate?

Plain description, key identifiers and synonyms

Benzyl 2-({[4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate is a member of salicylates.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate
CAS number
78718-52-2 CAS number cross-checkedOther or deprecated CAS: 345948-48-3
Molecular formula
C23H27N3O4
UNII
O3PR2X907M
InChIKey
IAXUQWSLRKIRFR-UHFFFAOYSA-N
InChI
InChI=1S/C23H27N3O4/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H4,24,25,26)
SMILES (canonical and isomeric)
C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3

Synonyms

  • Benexato
  • Benzyl 2-((trans-4-(guanidinomethyl)cyclohexanecarbonyl)oxy)benzoate
  • benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate
  • Benexate (INN)
  • Benzyl salicylate, trans-4-(guanidinomethyl)cyclohexanecarboxylate
  • Benexatum
  • Benzyl 2-((4-(guanidinomethyl)cyclohexane-1-carbonyl)oxy)benzoate
  • Benzoic acid, 2-(((4-(((aminoiminomethyl)amino)methyl)cyclohexyl)carbonyl)oxy)-, phenylmethyl ester, trans-
  • Benzyl 2-({[4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate
  • Benzyl 2-{[(1r,4r)-4-{[(diaminomethylidene)amino]methyl}cyclohexane-1-carbonyl]oxy}benzoate

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
409.49 g/molcalc.
Exact mass
409.2002 Dacalc.
LogP (octanol/water)
3.03calc.
Topological polar surface area
117 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
7calc.
Heavy atoms
30calc.
Rings
3calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.35calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C(OCc1ccccc1)c1ccccc1OC(=O)C1CCCCC1

O=C(OCc1ccccc1)c1ccccc1OC(=O)C1CCCCC1

3 rings, 25 atoms.

1 other chemical share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Benexate suppliers

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Benexate price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Benexate is traded under.

HS 2925.29Indicative HS code

Imines and their derivatives, salts thereof, other

World exports in 2024
$1.8B
+12.4% vs 2023, imports $1.84B
2019 to 2024
Top exporters
  1. China35.9%
  2. France * partner reported15.5%
  3. Germany9.1%
Top importers
  1. United States13.3%
  2. China13.0%
  3. Brazil9.7%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Benexate is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Benexate, based on the data on this page

What is Benexate?

Benzyl 2-({[4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate is a member of salicylates.

What is the CAS number of Benexate?

The CAS registry number of Benexate is 78718-52-2. Other or deprecated CAS numbers: 345948-48-3.

What is the molecular formula and weight of Benexate?

The molecular formula of Benexate is C23H27N3O4 and its molar mass is 409.49 g/mol.

What is Benexate used for?

Known uses and roles of Benexate include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Benexate hazardous?

No GHS hazard classification for Benexate is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Benexate?

Benexate is usually classified under HS code 292529 (Imines and their derivatives, salts thereof, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Benexate?

Post a free request on CompoundList and suppliers of Benexate will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Benexate?

Suppliers quote Benexate on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Benexate

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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