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CAS 119198-88-8 2,4,6-Trimethylbenzene-1,3,5-tricarbaldehyde molecular structure lightbox
CAS RN: 119198-88-8

2,4,6-Trimethylbenzene-1,3,5-tricarbaldehyde

  • Product code: SSC-019667
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • Inventory rows with stock: 4
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 119198-88-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 3 In Stock Hong Kong Inquiry
0.25g ≥98% 3 In Stock Hong Kong Inquiry
1g ≥98% 3 In Stock Beijing Inquiry
5g ≥98% 2 In Stock Shanghai Inquiry

119198-88-8 / 2,4,6-trimethylbenzene-1,3,5-tricarbaldehyde

1,3,5-Benzenetricarboxaldehyde, 2,4,6-trimethyl- | DTXSID70471329 | RefChem:217159

Standard CAS: 119198-88-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119198-88-8
Multi CAS
No
Molecular Formula
C12H12O3
Molecular Weight
204.220000
Exact Mass
204.078644
SMILES
CC1=C(C(=C(C(=C1C=O)C)C=O)C)C=O
InChI
InChI=1S/C12H12O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h4-6H,1-3H3
InChIKey
IBNLLMKGXOOWHH-UHFFFAOYSA-N
Synonyms
1,3,5-Benzenetricarboxaldehyde, 2,4,6-trimethyl- DTXSID70471329 RefChem:217159 DTXCID80422145 2,4,6-trimethylbenzene-1,3,5-tricarbaldehyde

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
56.82
TPSA
51.21

LogP / Solubility

WLOGP
2.05
MLOGP
1.8
XLogP3
1.4
Consensus LogP
1.75
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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