CAS RN: 77261-21-3
2-(2-CHLORO-ACETYLAMINO)-4-PHENYL-THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER
- Product code: SSC-186736
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: 0.1g
- 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 |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
77261-21-3 / ethyl 2-[(2-chloroacetyl)amino]-4-phenylthiophene-3-carboxylate
Basic Information
CAS
77261-21-3
Multi CAS
No
Molecular Formula
C15H14CLNO3S
Molecular Weight
323.800000
Exact Mass
323.038292
InChI
InChI=1S/C15H14ClNO3S/c1-2-20-15(19)13-11(10-6-4-3-5-7-10)9-21-14(13)17-12(18)8-16/h3-7,9H,2,8H2,1H3,(H,17,18)
InChIKey
IWUYJPUGLVYKIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
85.06
TPSA
55.4
LogP / Solubility
WLOGP
3.77
MLOGP
3.33
XLogP3
4.1
Consensus LogP
3.73
Log S (ESOL)
-4.28
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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