CAS RN: 1452518-88-5
Methyl 4,5-diaminothiophene-2-carboxylate dihydrochloride
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251022 | 25mg / 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1452518-88-5
- Purity/Analytical Methods: >99.0%
1452518-88-5 / methyl 4,5-diaminothiophene-2-carboxylate;dihydrochloride
Basic Information
CAS
1452518-88-5
Multi CAS
No
Molecular Formula
C6H10Cl2N2O2S
Molecular Weight
245.130000
Exact Mass
243.984004
SMILES
COC(=O)C1=CC(=C(S1)N)N.Cl.Cl
InChI
InChI=1S/C6H8N2O2S.2ClH/c1-10-6(9)4-2-3(7)5(8)11-4;;/h2H,7-8H2,1H3;2*1H
InChIKey
YDLQRAQFZCQSQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
58.98
TPSA
78.34
LogP / Solubility
WLOGP
1.54
MLOGP
1.36
XLogP3
1.54
Consensus LogP
1.48
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
Class (SILICOS-IT)
Moderately 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)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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