CAS RN: 65449-59-4
Methyl 4-chloro-3-hydroxythiophene-2-carboxylate
- Product code: SSC-175110
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
65449-59-4 / methyl 4-chloro-3-hydroxythiophene-2-carboxylate
Basic Information
CAS
65449-59-4
Multi CAS
Yes
Molecular Formula
C6H5CLO3S
Molecular Weight
192.620000
Exact Mass
191.964793
InChI
InChI=1S/C6H5ClO3S/c1-10-6(9)5-4(8)3(7)2-11-5/h2,8H,1H3
InChIKey
ZJAVQZHWDFGPQG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
42.33
TPSA
46.53
LogP / Solubility
WLOGP
1.89
MLOGP
1.67
XLogP3
2.6
Consensus LogP
2.05
Log S (ESOL)
-2.5
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.6
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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