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Heterocyclic building blocks

Rocastine

Also known as Rocastina, Rocastinum, Pyrido(3,2-f)-1,4-oxazepine-5(2H)-thione, 2-(2-(dimethylamino)ethyl)-3,4-dihydro-4-methyl-

CAS 91833-49-7Formula C13H19N3OSMolar mass 265.38 g/mol
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Rocastine chemical structure, C13H19N3OS, CAS 91833-49-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
91833-49-7
Formula
C13H19N3OS
Molar mass
265.38 g/mol
HS code
293499
Category
Heterocyclic building blocks

What is Rocastine?

Plain description, key identifiers and synonyms

Rocastine is a chemical substance with the molecular formula C13H19N3OS and a molar mass of 265.38 g/mol. Its CAS registry number is 91833-49-7. The IUPAC name is 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
CAS number
91833-49-7 CAS number cross-checkedOther or deprecated CAS: 104609-87-2
Molecular formula
C13H19N3OS
UNII
3391H2J6G4
InChIKey
DPPDPATYPQFYDL-UHFFFAOYSA-N
InChI
InChI=1S/C13H19N3OS/c1-15(2)8-6-10-9-16(3)13(18)11-5-4-7-14-12(11)17-10/h4-5,7,10H,6,8-9H2,1-3H3
SMILES (canonical and isomeric)
CN1CC(OC2=C(C1=S)C=CC=N2)CCN(C)C

Synonyms

  • Rocastina
  • Rocastinum
  • Pyrido(3,2-f)-1,4-oxazepine-5(2H)-thione, 2-(2-(dimethylamino)ethyl)-3,4-dihydro-4-methyl-
  • 2-(2-(dimethylamino)ethyl)-2,3-dihydro-4-methylpyrido(3,2-f)-1,4-oxazepine-5(4H)-thione
  • 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione
  • 2-[2-(Dimethylamino)ethyl]-4-methyl-2H,3H,4H,5H-pyrido[3,2-f][1,4]oxazepine-5-thione
  • 2-[2-(dimethylamino)ethyl]-4-methyl-3,4-dihydropyrido[3,2-f][1,4]oxazepine-5(2h)-thione
  • Pyrido[3,2-f]-1,4-oxazepine-5(2H)-thione, 2-[2-(
  • 2-[2-(dimethylamino)ethyl]-2,3-dihydro-4-methylpyrido-[3,2-f]-1,4-oxazepine-5(4h)-thione
  • (+/-)-2-(2-(Dimethylamino)ethyl)-3,4-dihydro-4-methylpyrido(3,2-f)-1,4-oxazepine-5(2H)-thione

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
265.38 g/molcalc.
Exact mass
265.1249 Dacalc.
LogP (octanol/water)
1.4calc.
Topological polar surface area
28.6 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
4calc.
Rotatable bonds
3calc.
Heavy atoms
18calc.
Rings
2calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.54calc.
Formal charge
0calc.
Stereocentres
1calc.
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, S=C1NCCOc2ncccc21

S=C1NCCOc2ncccc21

2 rings, 12 atoms.

8 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.

Rocastine suppliers

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Rocastine 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 Rocastine is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

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

Frequently asked questions

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

What is Rocastine?

Rocastine is a chemical substance with the molecular formula C13H19N3OS and a molar mass of 265.38 g/mol. Its CAS registry number is 91833-49-7. The IUPAC name is 2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5-thione.

What is the CAS number of Rocastine?

The CAS registry number of Rocastine is 91833-49-7. Other or deprecated CAS numbers: 104609-87-2.

What is the molecular formula and weight of Rocastine?

The molecular formula of Rocastine is C13H19N3OS and its molar mass is 265.38 g/mol.

What is Rocastine used for?

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

Is Rocastine hazardous?

No GHS hazard classification for Rocastine 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 Rocastine?

Rocastine is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Rocastine?

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What is the price of Rocastine?

Suppliers quote Rocastine 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 Rocastine

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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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