CAS RN: 648412-51-5
Methyl 4-aMino-5-cyanothiophene-2-carboxylate
- Product code: SSC-174511
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: ≥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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
648412-51-5 / methyl 4-amino-5-cyanothiophene-2-carboxylate
Basic Information
CAS
648412-51-5
Multi CAS
No
Molecular Formula
C7H6N2O2S
Molecular Weight
182.200000
Exact Mass
182.014999
InChI
InChI=1S/C7H6N2O2S/c1-11-7(10)5-2-4(9)6(3-8)12-5/h2H,9H2,1H3
InChIKey
BSBPCVALLYUGHK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
44.79
TPSA
76.11
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
1.7
Consensus LogP
1.19
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.77
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.78
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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