CAS RN: 1639042-39-9
(E)-methyl 3-(3,5-difluoro-4-formylphenyl)acrylate
- Product code: SSC-071499
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: 1g, 0.1g, 0.25g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 5
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | -- | 2 In Stock | Shenzhen | Inquiry |
| 1g | ≥95% | 2 In Stock | Beijing | Inquiry |
| 0.1g | -- | 1 In Stock | Beijing | Inquiry |
| 0.1g | ≥95% | 1 In Stock | Shenzhen | Inquiry |
| 0.25g | ≥95% | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | -- | 0 Out of Stock | Shanghai | Inquiry |
| 5g | -- | 0 Out of Stock | Shenzhen | Inquiry |
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1639042-39-9 / methyl (E)-3-(3,5-difluoro-4-formylphenyl)prop-2-enoate
Basic Information
CAS
1639042-39-9
Multi CAS
No
Molecular Formula
C11H8F2O3
Molecular Weight
226.180000
Exact Mass
226.044150
SMILES
COC(=O)/C=C/C1=CC(=C(C(=C1)F)C=O)F
InChI
InChI=1S/C11H8F2O3/c1-16-11(15)3-2-7-4-9(12)8(6-14)10(13)5-7/h2-6H,1H3/b3-2+
InChIKey
GDGULTXZDPTNNZ-NSCUHMNNSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
52.8
TPSA
43.37
LogP / Solubility
WLOGP
1.96
MLOGP
1.73
XLogP3
1.9
Consensus LogP
1.86
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.83
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-2.71
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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