![CAS 1187830-80-3 3-(2-BroMoiMidazo[2,1-b]thiazol-6-yl)propanoic acid HCl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1187830-80-3.gif)
CAS RN: 1187830-80-3
3-(2-BroMoiMidazo[2,1-b]thiazol-6-yl)propanoic acid HCl
- Product code: SSC-018759
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 | Shanghai | Inquiry |
1187830-80-3 / 3-(2-bromoimidazo[2,1-b][1,3]thiazol-6-yl)propanoic acid;hydrochloride
3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride | 3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid HCl | MFCD11109476
Basic Information
CAS
1187830-80-3
Multi CAS
No
Molecular Formula
C8H8BrClN2O2S
Molecular Weight
311.580000
Exact Mass
309.917840
SMILES
C1=C(N=C2N1C=C(S2)Br)CCC(=O)O.Cl
InChI
InChI=1S/C8H7BrN2O2S.ClH/c9-6-4-11-3-5(1-2-7(12)13)10-8(11)14-6;/h3-4H,1-2H2,(H,12,13);1H
InChIKey
KMDHBXXAOXPFIC-UHFFFAOYSA-N
Synonyms
3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid hydrochloride
3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoic acid HCl
MFCD11109476
C8H8BrClN2O2S
3-(2-Bromoimidazo[2,1-b]thiazol-6-yl)propanoicacidhydrochloride
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
8
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.97
TPSA
54.6
LogP / Solubility
WLOGP
2.6
MLOGP
2.3
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.2
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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