![CAS 153894-33-8 5,6-Dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/153894-33-8.gif)
CAS RN: 153894-33-8
5,6-Dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylic acid
- Product code: SSC-063275
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Hong Kong | Inquiry |
153894-33-8 / 5,6-dihydro-4H-thieno[3,2-d][1]benzazepine-2-carboxylic acid
Basic Information
CAS
153894-33-8
Multi CAS
No
Molecular Formula
C13H11NO2S
Molecular Weight
245.300000
Exact Mass
245.051050
SMILES
C1CNC2=CC=CC=C2C3=C1C=C(S3)C(=O)O
InChI
InChI=1S/C13H11NO2S/c15-13(16)11-7-8-5-6-14-10-4-2-1-3-9(10)12(8)17-11/h1-4,7,14H,5-6H2,(H,15,16)
InChIKey
SNJYGABQLZJUSJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.91
TPSA
49.33
LogP / Solubility
WLOGP
3.08
MLOGP
2.72
XLogP3
3.1
Consensus LogP
2.97
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-2.03
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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![CAS 153896-47-0 3H-1,2,4-TRIAZOL-3-ONE, 2,4-DIHYDRO-4-[4-[4-(4-METHOXYPHENYL)-1-PIPERAZINYL]PHENYL]-2-(1-METHYLPROPYL)-, (S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/153896-47-0.gif)
