Basic information
- CAS
14504-73-5- Standard SMILES
CCOc1c(N)c2c(c(OCC)c1OCC)C(C1c3c(cc4c(c3OC)OCO4)CCN1C)OC2=O- InChIKey
IRGJVQIJENCTQF-UHFFFAOYSA-N- Molecular formula
- C26H32N2O8
- Average molar mass
- 500.5 g/mol
- Monoisotopic mass
- 500.21586598
Overview
Tritoqualine is a member of isoquinolines.
Names & identifiers
- Preferred name
- Tritoqualine
- IUPAC
- 7-amino-4,5,6-triethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
- English name
- Tritoqualine
- Molecular formula
- C26H32N2O8
- Molecular weight
- 500.54
Names & synonyms
TritoqualineHypostamineInhibostaminHypostamin14504-73-5LivalfaTritocualinatritocalineTritoqualinumMCI-501135NZtritoqualin
Show more names
Tritocalin7-Amino-4,5,6-triethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)isobenzofuran-1(3H)-one1(3H)-Isobenzofuranone, 7-amino-4,5,6-triethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)-
554LL-554F4MW5166YHDTXSID108645147-Amino-4,5,6-triethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)-1(3H)-isobenzofuranone7-Amino-4,5,6-triethoxy-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)phthalide4,5,6-triethoxy-7-amino-3-(5,6,7,8-tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)phthalide7-AMINO-4,5,6-TRIETHOXY-3-{4-METHOXY-6-METHYL-2H,5H,6H,7H,8H-[1,3]DIOXOLO[4,5-G]ISOQUINOLIN-5-YL}-1,3-DIHYDRO-2-BENZOFURAN-1-ONE
Database identifiers
- CAS
14504-73-5- PubChem CID
- 72145
- DTXSID
DTXSID10864514- ChEMBL
CHEMBL2104445- ChEBI
CHEBI:135802- UNII
- F4MW5166YH
- EC Number
- 858-360-7
- Nikkaji
- J8.507C
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 8
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 772
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 183 ° · 183°
- Boiling point
- 647.2 · 647.2±55.0 °C(Predicted)
- Density
- 1.296 · 1.296±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 6.22 · 6.22±0.40(Predicted)
- FDA UNII
- 4 MW5166YH · F4MW5166YH
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS ClassificationNot Classified
Hazard information
Hazard Classes and CategoriesNot Classified
Chemistry & industry
Pharmacology
ATC Code
R - Respiratory system
QR - Respiratory system
MeSH Pharmacological Classification
Drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine. Included here are the classical antihistaminics that antagonize or prevent the action of histamine mainly in immediate hypersensitivity. They act in the bronchi, capillaries, and some other smooth muscles, and are used to prevent or allay motion sickness, seasonal rhinitis, and allergic dermatitis and to induce somnolence. The effects of blocking central nervous system H1 receptors are not as well understood.
Metabolite PathwaysTritoqualine H1-Antihistamine Action
Applications
UsesTritoqualine is used in biological studies in proliferation of interleukin-3 dependent cell line and sensitive cells inhibition.
Suppliers9 total
MedChemexpress LLC021-58955995 · [email protected]
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
Additional notes
DefinitionChEBI: Tritoqualine is a member of isoquinolines.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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