![CAS 1256138-44-9 benzo[1,2-b:6,5-b’]dithiophene-4,5-diamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1256138-44-9.gif)
CAS RN: 1256138-44-9
benzo[1,2-b:6,5-b’]dithiophene-4,5-diamine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1256138-44-9
- Purity/Analytical Methods: >99.0%
1256138-44-9 / thieno[3,2-g][1]benzothiole-4,5-diamine
Basic Information
CAS
1256138-44-9
Multi CAS
No
Molecular Formula
C10H8N2S2
Molecular Weight
220.300000
Exact Mass
220.012891
SMILES
C1=CSC2=C3C(=C(C(=C21)N)N)C=CS3
InChI
InChI=1S/C10H8N2S2/c11-7-5-1-3-13-9(5)10-6(8(7)12)2-4-14-10/h1-4H,11-12H2
InChIKey
WWBHOBFOGWENFK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.03
TPSA
52.04
LogP / Solubility
WLOGP
3.28
MLOGP
2.89
XLogP3
2.6
Consensus LogP
2.92
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
Class (SILICOS-IT)
Poorly 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)
-1.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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