Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
210530-71-5 / methyl 2-(3,4-difluorophenyl)acetate
Basic Information
CAS
210530-71-5
Multi CAS
No
Molecular Formula
C9H8F2O2
Molecular Weight
186.150000
Exact Mass
186.049236
SMILES
COC(=O)CC1=CC(=C(C=C1)F)F
InChI
InChI=1S/C9H8F2O2/c1-13-9(12)5-6-2-3-7(10)8(11)4-6/h2-4H,5H2,1H3
InChIKey
WXOJCEHMQHERFQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
42.08
TPSA
26.3
LogP / Solubility
WLOGP
1.68
MLOGP
1.48
XLogP3
1.9
Consensus LogP
1.69
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-2.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 210534-16-0 5-[E-2-[N-[6-(TRIFLUOROACETAMIDO)HEXYL]CARBOXAMIDO]VINYL]-5′- O-(4,4′-DIMETHOXYTRITYL)-2′-DEOXYURIDINE, 3′-[(2-CYANOETHYL)-(N,N-DIISOPROPYL)]PHOSPHORAMIDITE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/210534-16-0.gif)
