CAS RN: 350996-94-0
2-AMINO-5-CARBAMOYL-4-METHYL-THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
- Product code: SSC-141826
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: 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 |
|---|---|---|---|---|
| 0.25g | 0 | 0 Out of Stock | Hong Kong | Inquiry |
350996-94-0 / methyl 2-amino-5-carbamoyl-4-methylthiophene-3-carboxylate
Basic Information
CAS
350996-94-0
Multi CAS
No
Molecular Formula
C8H10N2O3S
Molecular Weight
214.240000
Exact Mass
214.041213
InChI
InChI=1S/C8H10N2O3S/c1-3-4(8(12)13-2)7(10)14-5(3)6(9)11/h10H2,1-2H3,(H2,9,11)
InChIKey
VHKVKXQMRTVIML-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
53.33
TPSA
95.41
LogP / Solubility
WLOGP
0.52
MLOGP
0.46
XLogP3
1.2
Consensus LogP
0.73
Log S (ESOL)
-1.63
Class (ESOL)
Soluble
Log S (Ali)
-1.7
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.65
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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