![CAS 844502-65-4 3-THIOPHENECARBOXYLIC ACID, 2-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-4-(HYDROXYMETHYL)-, ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/844502-65-4.gif)
CAS RN: 844502-65-4
3-THIOPHENECARBOXYLIC ACID, 2-[[(1,1-DIMETHYLETHOXY)CARBONYL]AMINO]-4-(HYDROXYMETHYL)-, ETHYL ESTER
- Product code: SSC-191943
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
844502-65-4 / ethyl 4-(hydroxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate
Basic Information
CAS
844502-65-4
Multi CAS
No
Molecular Formula
C13H19NO5S
Molecular Weight
301.360000
Exact Mass
301.098394
InChI
InChI=1S/C13H19NO5S/c1-5-18-11(16)9-8(6-15)7-20-10(9)14-12(17)19-13(2,3)4/h7,15H,5-6H2,1-4H3,(H,14,17)
InChIKey
RXTQNEAXBKTRJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
76.06
TPSA
84.86
LogP / Solubility
WLOGP
2.76
MLOGP
2.44
XLogP3
2.4
Consensus LogP
2.53
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 844639-57-2 (+)-3-[[(4-FLUOROPHENYL)SULFONYL]METHYLAMINO]-1,2,3,4-TETRAHYDRO-9H-CARBAZOLE-9-ACETIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/844639-57-2.gif)
