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

Modify Date.: 2022-11-05 08:21

Introduction: An antiangiogenic and antiinflammatory agonist of TRPV1. View more+

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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

2.1 Density: 1.39

2.1 Melting point: 263 - 265

2.1 Boiling point: 575.1 °C at 760 mmHg

2.1 Refractive index: 1.764

2.1 Flash Point: 575.1 °C at 760 mmHg

2.1 Precise Quality: 303.13700

2.1 PSA: 39.34000

2.1 logP: 3.31770

2.1 Appearance: Fine Powder Color

2.2 Storage: Store at -20°C.

2.3 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.

2.4 Color/Form: Powder

2.5 pKa: 17.27±0.20(Predicted)

2.6 Water Solubility: Insoluble

2.7 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 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

3.2 Usage: An antiangiogenic and antiinflammatory agonist of TRPV1.

4. Safety and Handling

4.1 Hazard Codes: T

4.1 Risk Statements: R25

4.1 Safety Statements: 45

4.1 RIDADR: UN 2811 6.1/PG 3

4.1 WGK Germany: 3

4.1 Safety: Hazard Codes:?T
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

4.2 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

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6. Other Information

6.0 Usage: A vanilloid receptor agonist that induces apoptosis in leukemia U937 cells

7. 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
CACTVS Substructure Key Fingerprint: AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix9AAAHgAQAAAADAjBngQzwPPJkACoAyVyVACCgCAlAiAImSE4ZNiIYPrA1ZGUIYholwLIyecYiMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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9. Realated Product Infomation

5956-87-6 EVODIAMINE

518-18-3 (+/-)-EvodiaMine

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