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CAS 138490-96-7 3,4-diMethoxy-2-(trifluoroMethyl)benzaldehyde molecular structure lightbox
CAS RN: 138490-96-7

3,4-diMethoxy-2-(trifluoroMethyl)benzaldehyde

  • Product code: SSC-048491
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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
  • Available purity: >95%
  • Inventory rows with stock: 3
  • 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 138490-96-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 1 In Stock Shenzhen Inquiry

138490-96-7 / 3,4-dimethoxy-2-(trifluoromethyl)benzaldehyde

Standard CAS: 138490-96-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138490-96-7
Multi CAS
No
Molecular Formula
C10H9F3O3
Molecular Weight
234.170000
Exact Mass
234.050379
SMILES
COC1=C(C(=C(C=C1)C=O)C(F)(F)F)OC
InChI
InChI=1S/C10H9F3O3/c1-15-7-4-3-6(5-14)8(9(7)16-2)10(11,12)13/h3-5H,1-2H3
InChIKey
RVBGIIWJLAXZGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
49.94
TPSA
35.53

LogP / Solubility

WLOGP
2.54
MLOGP
2.23
XLogP3
2.2
Consensus LogP
2.32
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.31
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.35

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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