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Evodiamine structure
Evodiamine structure

Evodiamine

Iupac Name:(1S)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CAS No.:518-17-2
Molecular Weight:303.365
Introduction: An antiangiogenic and antiinflammatory agonist of TRPV1. View more+
1. Names and Identifiers
1.1 Name
Evodiamine
1.2 Synonyms

(+)-Evodiamine (13bS)-8,13,13b,14-Tetrahydro-14-methylindolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-one [13bS,(+)]-8,13,13b,14-Tetrahydro-14-methylindolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one 8,13,13b,14-tetrahydro-14-methyl-,(S)- 8,13,13b14-Tetrahydro-14-Methlindolo[23:3,4]Pyrido[2,1-b]Quinazolin-5-[7H]-One d-Evodiamine Evodia rutaecarpa E.P. EvodiaMine(IsoevodiaMine) Evodiamine, (+)- Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (S)- Indolo(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl- Indolo[2',3':3,4]pyrido[2,1-b]quinazolin-5(7H)-one Indolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (13bS)- Indolo[2′,3′:3,4]pyrido[2,1-b]quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (S)-

1.3 CAS No.
518-17-2
1.4 CID
442088
1.5 Molecular Formula
C19H17N3O (isomer)
1.6 Inchi
InChI=1S/C19H17N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9,18,20H,10-11H2,1H3/t18-/m0/s1
1.7 InChkey
TXDUTHBFYKGSAH-SFHVURJKSA-N
1.8 Canonical Smiles
CN1C2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
1.9 Isomers Smiles
CN1[C@@H]2C3=C(CCN2C(=O)C4=CC=CC=C41)C5=CC=CC=C5N3
2. Properties
3.1 Density
1.39
3.1 Melting point
263 - 265
3.1 Boiling point
575.1 °C at 760 mmHg
3.1 Refractive index
1.764
3.1 Flash Point
575.1 °C at 760 mmHg
3.1 Precise Quality
303.13700
3.1 PSA
39.34000
3.1 logP
3.31770
3.1 Appearance
Fine Powder Color
3.2 Chemical Properties
Evodiamine belongs to tryptamine indole alkaloid, appearing as yellow flaky crystals or crystalline powder. It has a melting point of 278 °C and specific rotation [α] D20 of +3 52 ° (acetone). It is soluble in acetone and slightly soluble in chloroform but insoluble in water, benzene and petroleum ether. When coming across concentrated sulfuric acid or concentrated hydrochloric acid, it exhibits orange-red color with turning into reddish brown when placed with diluted with water becoming blue while generating blue stain precipitate after being alkalized. It is extracted and separated from the evodia fruit and can cause elevated blood pressure.
3.3 Color/Form
Powder
3.4 pKa
17.27±0.20(Predicted)
3.5 Water Solubility
Insoluble
3.6 StorageTemp
2-8°C
3. Use and Manufacturing
4.1 GHS Classification
Signal: Danger
GHS Hazard Statements
Aggregated GHS information provided by 24 companies from 2 notifications to the ECHA C&L Inventory.

H300 (95.83%): Fatal if swallowed [Danger Acute toxicity, oral]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P264, P270, P301+P310, P321, P330, P405, and P501
4.2 Storage
Store at -20°C.
4.3 Usage
An antiangiogenic and antiinflammatory agonist of TRPV1.
4. Safety and Handling
5.1 Hazard Codes
T
5.1 Risk Statements
R25
5.1 Safety Statements
45
5.1 RIDADR
UN 2811 6.1/PG 3
5.1 WGK Germany
3
5.1 Safety

Hazard Codes:?ToxicT
Risk Statements: 25?
R25 :Toxic if swallowed.
Safety Statements: 45?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 2811 6.1/PG 3

5.2 Specification

? Evodiamine (CAS NO.518-17-2), its Synonyms are (+)-Evodiamine ; Evodiamine, (+)- ; d-Evodiamine ; Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (13bS)- ; Indol(2',3':3,4)pyrido(2,1-b)quinazolin-5(7H)-one, 8,13,13b,14-tetrahydro-14-methyl-, (S)- .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Precursor and Product
product :
119-68-6
119-68-6
7. Other Information
7.0 Usage
A vanilloid receptor agonist that induces apoptosis in leukemia U937 cells
8. Computational chemical data
  • Molecular Weight:303.365g/mol
  • Molecular Formula:C19H17N3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:303.137162174
  • Monoisotopic Mass:303.137162174
  • Complexity:495
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:39.3
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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