Cacotheline, GR

Name: Cacotheline, GR
Brand: Vaqora Chemicals
SKU: VQ-000326

About Cacotheline, GR

Vaqora Chemicals supplies Cacotheline in AR grade, an indicator registered under CAS number 561-20-6 with a typical assay of 95%. Its molecular formula is C21H21N3O7 and its molecular weight is 427.4 g/mol. It is also known as Cacotheline monohydrate.

In its supplied form it is a white to yellow and faint orange crystalline or powder. Store sealed in a dry, well-ventilated location away from incompatible materials. Under GHS it is labelled “Danger”, so handle it with suitable PPE and consult the SDS.

It is commonly used for titration end-point detection, pH determination and analytical testing. Buyers come mainly from academic and industrial research.

Standard pack sizes are 1 g, 5 g, 25 g and 1 kg, and every batch ships with a Certificate of Analysis (COA) and we export worldwide.

Typical applications

Titration end-point detection
pH determination
Analytical testing

Industries

Grade guides

Specifications & identifiers

Chemical identifiers
Product name	Cacotheline, GR
Catalogue No.	VQ-000326
CAS Number	561-20-6
IUPAC name	2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid
Molecular formula	C₂₁H₂₁N₃O₇
Molecular weight	427.4 g/mol
Exact mass	427.138
Grade	AR
Purity / assay	95%
HSN code	32049000
InChIKey	IVEMPCACOMNRGI-OFDJEBHLSA-N
SMILES	C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O
PubChem CID	68413

Physical properties
Physical form	Crystalline
Appearance	White to yellow and faint orange crystalline or powder
LogP (XLogP3)	-3.1
H-bond donors / acceptors	2 / 9
TPSA	142 Å²
Synonyms	2,3-dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic acid, 9,10-Secostrychnidin-10-oic acid, 2,3-dihydro-4-nitro-2,3-dioxo-, 2,3dihydro4nitro2,3dioxo9,10secostrychnidin10oic acid, 9,10Secostrychnidin10oic acid, 2,3dihydro4nitro2,3dioxo, 9,10Secostrychnidin10oic acid, 2,3dihydro4nitro2,3dioxo (9CI), 9,10-Secostrychnidin-10-oic acid, 2,3-dihydro-4-nitro-2,3-dioxo-(9CI), Cacotheline monohydrate

Safety & hazard information (GHS)

Toxic

Health hazard

Environmental hazard

Signal word: Danger

Hazard statements

H300+H310+H330Fatal if swallowed, in contact with skin or if inhaled
H300Fatal if swallowed
H301Toxic if swallowed
H310Fatal in contact with skin
H311Toxic in contact with skin
H330Fatal if inhaled
H331Toxic if inhaled
H370Causes damage to organs
H372Causes damage to organs through prolonged or repeated exposure
H400Very toxic to aquatic life
H410Very toxic to aquatic life with long lasting effects

Precautionary statements: P260, P261, P262, P264, P270, P271, P273, P280, P284, P301 + P316, P302 + P352, P304 + P340, P308 + P316, P316, P319, P320, P321, P330, P361 + P364, P391, P403 + P233, P405, P501

Classification is indicative (aggregated GHS notifications) and may vary by grade and concentration. Always refer to the SDS supplied with your lot.

Documents

Safety Data Sheet (SDS)16-section GHS · on request Certificate of AnalysisTypical / batch COA · on request Specification sheetTDS / MOA · on request

Frequently asked questions

What is the CAS number of Cacotheline, GR?

The CAS Registry Number of Cacotheline, GR is 561-20-6. It is also known as 2,3-dihydro-4-nitro-2,3-dioxo-9,10-secostrychnidin-10-oic acid, 9,10-Secostrychnidin-10-oic acid, 2,3-dihydro-4-nitro-2,3-dioxo-, 2,3dihydro4nitro2,3dioxo9,10secostrychnidin10oic acid.

What is the molecular formula and molecular weight of Cacotheline, GR?

Cacotheline, GR has the molecular formula C21H21N3O7 and a molecular weight of 427.4 g/mol. Its IUPAC name is 2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid.

Which grade and pack sizes of Cacotheline, GR can I order?

We supply Cacotheline, GR in AR (95%) grade, in 1 g, 5 g, 25 g, 1 kg packs. Larger bulk quantities and custom packing are quoted on request.

Do you provide a COA and SDS with Cacotheline, GR?

Yes. Every lot of Cacotheline, GR is shipped with a batch-specific Certificate of Analysis, and a 16-section GHS Safety Data Sheet is provided with the quotation and the shipment.

Can Cacotheline, GR be shipped internationally?

Yes. Cacotheline, GR is classified as hazardous, so it is packed in UN-approved packaging and shipped as dangerous goods under IATA/IMDG rules. We export worldwide on EXW, FOB, CIF and DAP terms.