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Screening compounds

Orb1700696

CAS 1356918-39-2Formula C21H27ClF3N3O5Molar mass 493.91 g/mol
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Orb1700696 chemical structure, C21H27ClF3N3O5, CAS 1356918-39-2
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1356918-39-2
Formula
C21H27ClF3N3O5
Molar mass
493.91 g/mol
HS code
293349
Category
Screening compounds

What is Orb1700696?

Plain description, key identifiers and synonyms

Orb1700696 is a chemical substance with the molecular formula C21H27ClF3N3O5 and a molar mass of 493.91 g/mol. Its CAS registry number is 1356918-39-2. The IUPAC name is 7-[(3aS,6aR)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid, dihydrate, hydrochloride.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
7-[(3aS,6aR)-6a-amino-3a-fluoro-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylic acid, dihydrate, hydrochloride
CAS number
1356918-39-2
Molecular formula
C21H27ClF3N3O5
InChIKey
WDCLSNJDBKODOF-JNEZQIAFSA-N
InChI
InChI=1S/C21H22F3N3O3.ClH.2H2O/c1-10-16-11(18(28)12(19(29)30)7-27(16)15-6-13(15)22)5-14(23)17(10)26-8-20(24)3-2-4-21(20,25)9-26;;;/h5,7,13,15H,2-4,6,8-9,25H2,1H3,(H,29,30);1H;2*1H2/t13-,15+,20-,21+;;;/m0.../s1
Canonical SMILES
Cc1c(N2CC3(N)CCCC3(F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3F)c12.Cl.O.O
Isomeric SMILES
CC1=C2C(=CC(=C1N3C[C@@]4(CCC[C@@]4(C3)F)N)F)C(=O)C(=CN2[C@@H]5C[C@@H]5F)C(=O)O.O.O.Cl

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
493.91 g/molcalc.
Exact mass
493.1591 Dacalc.
LogP (octanol/water)
1.61calc.
Topological polar surface area
151.6 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
3calc.
Heavy atoms
33calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.52calc.
Formal charge
0calc.
Stereocentres
4calc.
Components
4calc.
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=c1ccn(C2CC2)c2cc(N3CC4CCCC4C3)ccc12

O=c1ccn(C2CC2)c2cc(N3CC4CCCC4C3)ccc12

5 rings, 22 atoms.

No other chemical in our database has 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.

Orb1700696 suppliers

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Orb1700696 price

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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 Orb1700696 is traded under.

HS 2933.49Indicative HS code

Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…

World exports in 2024
$939M
−14.6% vs 2023, imports $1.48B
2019 to 2024
Top exporters
  1. China30.1%
  2. India * partner reported16.7%
  3. Switzerland * partner reported14.1%
Top importers
  1. United Kingdom19.2%
  2. Germany16.0%
  3. Romania8.3%

* Partner reported figures, a lower bound.

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

The HS code shown for Orb1700696 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Orb1700696, based on the data on this page

What is Orb1700696?

Orb1700696 is a chemical substance with the molecular formula C21H27ClF3N3O5 and a molar mass of 493.91 g/mol. Its CAS registry number is 1356918-39-2.

What is the CAS number of Orb1700696?

The CAS registry number of Orb1700696 is 1356918-39-2.

What is the molecular formula and weight of Orb1700696?

The molecular formula of Orb1700696 is C21H27ClF3N3O5 and its molar mass is 493.91 g/mol.

What is Orb1700696 used for?

Known uses and roles of Orb1700696 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Orb1700696 hazardous?

No GHS hazard classification for Orb1700696 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 Orb1700696?

Orb1700696 is usually classified under HS code 293349 (Compounds containing in the structure a quinoline or isoquinoline ring-system (whether…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Orb1700696?

Post a free request on CompoundList and suppliers of Orb1700696 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Orb1700696?

Suppliers quote Orb1700696 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

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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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