CAS RN: 350988-88-4
2-AMINO-5-METHYL-4-PHENYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-141813
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: 0
- 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 | 0 | 0 Out of Stock | Hong Kong | Inquiry |
350988-88-4 / methyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
Basic Information
CAS
350988-88-4
Multi CAS
No
Molecular Formula
C13H13NO2S
Molecular Weight
247.310000
Exact Mass
247.066700
InChI
InChI=1S/C13H13NO2S/c1-8-10(9-6-4-3-5-7-9)11(12(14)17-8)13(15)16-2/h3-7H,14H2,1-2H3
InChIKey
AIHYNLWSPTZXGT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
70.24
TPSA
52.32
LogP / Solubility
WLOGP
3.09
MLOGP
2.73
XLogP3
3.7
Consensus LogP
3.17
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 350996-90-6 2-AMINO-4,5,6,7,8,9-HEXAHYDRO-CYCLOOCTA[B]-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/350996-90-6.gif)
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