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Screening compounds

RefChem:405162

CAS 123766-80-3Formula C23H26N6O9S3Molar mass 626.70 g/molEC 653-071-0
GHS signal word: Danger. Pictograms: Serious health hazard
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RefChem:405162 chemical structure, C23H26N6O9S3, CAS 123766-80-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
123766-80-3
Formula
C23H26N6O9S3
Molar mass
626.70 g/mol
EC number
653-071-0
HS code
294190
Category
Screening compounds

What is RefChem:405162?

Plain description, key identifiers and synonyms

RefChem:405162 is a chemical substance with the molecular formula C23H26N6O9S3 and a molar mass of 626.70 g/mol. Its CAS registry number is 123766-80-3. The IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, hydrogen sulfate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(5,6,7,8-tetrahydroquinolin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, hydrogen sulfate
CAS number
123766-80-3
EC number
653-071-0
Molecular formula
C23H26N6O9S3
InChIKey
KYOHRXSGUROPGY-WVEKLOCCSA-N
InChI
InChI=1S/C23H24N6O5S2.H2O4S/c1-34-27-16(14-11-36-23(24)25-14)19(30)26-17-20(31)29-18(22(32)33)13(10-35-21(17)29)9-28-8-4-6-12-5-2-3-7-15(12)28;1-5(2,3)4/h4,6,8,11,17,21H,2-3,5,7,9-10H2,1H3,(H3-,24,25,26,30,32,33);(H2,1,2,3,4)/b27-16+;/t17-,21-;/m1./s1
Canonical SMILES
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCCC4)CSC12)c1csc(N)n1.O=S(=O)([O-])O
Isomeric SMILES
CO/N=C(\C1=CSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC5=C4CCCC5)C(=O)O.OS(=O)(=O)[O-]

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
626.70 g/molcalc.
Exact mass
626.0923 Dacalc.
LogP (octanol/water)
-0.31calc.
Topological polar surface area
228.5 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
12calc.
Rotatable bonds
7calc.
Heavy atoms
41calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.39calc.
Formal charge
0calc.
Stereocentres
2calc.
Components
2calc.
Lipinski rule of five
Fails (2 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, N=C(C(=O)NC1C(=O)N2C=C(C[n+]3cccc4c3CCCC4)CSC12)c1cscn1

N=C(C(=O)NC1C(=O)N2C=C(C[n+]3cccc4c3CCCC4)CSC12)c1cscn1

5 rings, 30 atoms.

4 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS08: Serious health hazard
Serious health hazard

Hazard statements

  • H317May cause an allergic skin reaction.
  • H334May cause allergy or asthma symptoms or breathing difficulties if inhaled.
Precautionary statements (15)
  • P233Keep container tightly closed.
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P271Use only outdoors or in a well-ventilated area.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P284In case of inadequate ventilation wear respiratory protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P333 + P317If skin irritation or rash occurs: Get medical help.
  • P342 + P316If experiencing respiratory symptoms: Get emergency medical help immediately.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403Store in a well-ventilated place.
  • P501Dispose of contents and container in accordance with local regulations.

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

Full safety data and first aid

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RefChem:405162 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 RefChem:405162 is traded under.

HS 2941.90Indicative HS code

Antibiotics, other

World exports in 2024
$6.39B
+2.3% vs 2023, imports $6.97B
2019 to 2024
Top exporters
  1. China39.7%
  2. United States11.3%
  3. Switzerland * partner reported10.9%
Top importers
  1. Italy15.0%
  2. India * partner reported12.0%
  3. China8.7%

* Partner reported figures, a lower bound.

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

The HS code shown for RefChem:405162 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about RefChem:405162, based on the data on this page

What is RefChem:405162?

RefChem:405162 is a chemical substance with the molecular formula C23H26N6O9S3 and a molar mass of 626.70 g/mol. Its CAS registry number is 123766-80-3.

What is the CAS number of RefChem:405162?

The CAS registry number of RefChem:405162 is 123766-80-3.

What is the molecular formula and weight of RefChem:405162?

The molecular formula of RefChem:405162 is C23H26N6O9S3 and its molar mass is 626.70 g/mol.

What is RefChem:405162 used for?

Known uses and roles of RefChem:405162 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is RefChem:405162 hazardous?

RefChem:405162 carries the GHS signal word "Danger". Main hazards: may cause an allergic skin reaction, may cause allergy or asthma symptoms or breathing difficulties if inhaled. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of RefChem:405162?

RefChem:405162 is usually classified under HS code 294190 (Antibiotics, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy RefChem:405162?

Post a free request on CompoundList and suppliers of RefChem:405162 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of RefChem:405162?

Suppliers quote RefChem:405162 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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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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