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Heterocyclic building blocks

Calystegine B3

Also known as (1R,2R,3R,4S,5R)-8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, Calystegine B(3), (1R,2R,3R,4S,5R)-8-Azabicyclo(3.2.1)octane-1,2,3,4-tetrol

CAS 178231-95-3Formula C7H13NO4Molar mass 175.18 g/mol
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Calystegine B3 chemical structure, C7H13NO4, CAS 178231-95-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
178231-95-3
Formula
C7H13NO4
Molar mass
175.18 g/mol
HS code
293399
Category
Heterocyclic building blocks

What is Calystegine B3?

Plain description, key identifiers and synonyms

calystegine B3 has been reported in Mandragora autumnalis and Mandragora officinarum.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1R,2R,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
CAS number
178231-95-3
Molecular formula
C7H13NO4
UNII
E4RVK67Z33
InChIKey
FXFBVZOJVHCEDO-IECVIRLLSA-N
InChI
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6-,7-/m1/s1
Canonical SMILES
OC1C2CCC(O)(N2)C(O)C1O
Isomeric SMILES
C1C[C@]2([C@@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)O

Synonyms

  • (1R,2R,3R,4S,5R)-8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol
  • Calystegine B(3)
  • (1R,2R,3R,4S,5R)-8-Azabicyclo(3.2.1)octane-1,2,3,4-tetrol
  • 8-Azabicyclo(3.2.1)octane-1,2,3,4-tetrol, (1R,2R,3R,4S,5R)-
  • 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (1R,2R,3R,4S,5R)-
  • (1R,2R,3R,4S)-8-azabicyclo(3.2.1)octane-1,2,3,4-tetrol
  • Calystegin B3
  • 2-Epicalystegine B2
  • 8-Azabicyclo[3.2.1]octane-1,2,3,4-tetrol, (2-exo,3-exo,4-endo)-(+)-

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
175.18 g/molcalc.
Exact mass
175.0845 Dacalc.
LogP (octanol/water)
-2.48calc.
Topological polar surface area
92.95 Ųcalc.
Hydrogen bond donors
5calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
0calc.
Heavy atoms
12calc.
Rings
2calc.
Aromatic rings
0calc.
Fraction sp3 carbons
1calc.
Formal charge
0calc.
Stereocentres
5calc.
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, C1CC2CCC(C1)N2

C1CC2CCC(C1)N2

2 rings, 8 atoms, the 8-Azabicyclo(3.2.1)octane ring system.

1,015 other chemicals 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.

Calystegine B3 suppliers

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Calystegine B3 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 Calystegine B3 is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

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

The HS code shown for Calystegine B3 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Calystegine B3, based on the data on this page

What is Calystegine B3?

calystegine B3 has been reported in Mandragora autumnalis and Mandragora officinarum.

What is the CAS number of Calystegine B3?

The CAS registry number of Calystegine B3 is 178231-95-3.

What is the molecular formula and weight of Calystegine B3?

The molecular formula of Calystegine B3 is C7H13NO4 and its molar mass is 175.18 g/mol.

What is Calystegine B3 used for?

Known uses and roles of Calystegine B3 include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Calystegine B3 hazardous?

No GHS hazard classification for Calystegine B3 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 Calystegine B3?

Calystegine B3 is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Calystegine B3?

Post a free request on CompoundList and suppliers of Calystegine B3 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Calystegine B3?

Suppliers quote Calystegine B3 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 Calystegine B3

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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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