CAS RN: 680575-17-1
2,4,6-Trimethoxy-1,3,5-benzenetricarbaldehyde
- Product code: SSC-177772
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: >97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
680575-17-1 / 2,4,6-trimethoxybenzene-1,3,5-tricarbaldehyde
Basic Information
CAS
680575-17-1
Multi CAS
No
Molecular Formula
C12H12O6
Molecular Weight
252.220000
Exact Mass
252.063388
InChI
InChI=1S/C12H12O6/c1-16-10-7(4-13)11(17-2)9(6-15)12(18-3)8(10)5-14/h4-6H,1-3H3
InChIKey
PGHSMJSBERHVLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
62.26
TPSA
78.9
LogP / Solubility
WLOGP
1.15
MLOGP
1.02
XLogP3
0.2
Consensus LogP
0.79
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately 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)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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