CAS RN: 929974-17-4
4-FLUORO-3-(PHENOXYMETHYL)-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID
- Product code: SSC-206946
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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
929974-17-4 / 4-fluoro-3-(phenoxymethyl)-1-benzothiophene-2-carboxylic acid
Basic Information
CAS
929974-17-4
Multi CAS
No
Molecular Formula
C16FH11O3S
Molecular Weight
302.300000
Exact Mass
302.041294
InChI
InChI=1S/C16H11FO3S/c17-12-7-4-8-13-14(12)11(15(21-13)16(18)19)9-20-10-5-2-1-3-6-10/h1-8H,9H2,(H,18,19)
InChIKey
DEPBHAFMNBOKGD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
79.52
TPSA
46.53
LogP / Solubility
WLOGP
4.32
MLOGP
3.81
XLogP3
4.4
Consensus LogP
4.18
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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