CAS 18836-52-7 pellitorine molecular structure

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CAS RN: 18836-52-7

pellitorine

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Batchno.20250403	100mg	In stock	Shanghai	Inquiry
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Batchno.20250830	1mg	In stock	Shanghai	Inquiry
Batchno.20251205	25mg	In stock	Shanghai	Inquiry
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Batchno.20250407	5mg	In stock	Shanghai	Inquiry

Product code: starshine_CAS18836-52-7
Purity/Analytical Methods: >99.0%

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18836-52-7 / (2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide

Standard CAS: 18836-52-7 Multi CAS: No

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

18836-52-7

Multi CAS

Molecular Formula

C14H25NO

Molecular Weight

223.350000

Exact Mass

223.193614

SMILES

CCCCC/C=C/C=C/C(=O)NCC(C)C

InChI

InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+

InChIKey

MAGQQZHFHJDIRE-BNFZFUHLSA-N

Physical Properties

Physical Description

Colourless off-white to yellow solid; Spicy herb-type aroma

State

Solid

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.64

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

70.27

TPSA

29.1

LogP / Solubility

WLOGP

3.45

MLOGP

3.04

XLogP3

4.4

Consensus LogP

3.63

Log S (ESOL)

-2.87

Class (ESOL)

Moderately soluble

Log S (Ali)

-3.88

Class (Ali)

Poorly soluble

Log S (SILICOS-IT)

-4.94

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-1.63

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Acute Toxic Irritant

Signal

Danger

GHS Hazard Statements

H301 (90.4%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (90.4%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (90.4%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (90.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P405, and P501