CAS RN: 350997-11-4
2-AMINO-4-(2-CHLORO-PHENYL)-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-141828
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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
350997-11-4 / methyl 2-amino-4-(2-chlorophenyl)thiophene-3-carboxylate
Basic Information
CAS
350997-11-4
Multi CAS
No
Molecular Formula
C12H10CLNO2S
Molecular Weight
267.730000
Exact Mass
267.012077
InChI
InChI=1S/C12H10ClNO2S/c1-16-12(15)10-8(6-17-11(10)14)7-4-2-3-5-9(7)13/h2-6H,14H2,1H3
InChIKey
ICMQOSDBGOSLFT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.52
TPSA
52.32
LogP / Solubility
WLOGP
3.44
MLOGP
3.03
XLogP3
3.9
Consensus LogP
3.46
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 350997-36-3 2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB8716998(1).gif)
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