![CAS 365996-63-0 2-Bromo-4,6-dihydro-pyrrolo[3,4-d]thiazole-5-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/365996-63-0(2).gif)
CAS RN: 365996-63-0
2-Bromo-4,6-dihydro-pyrrolo[3,4-d]thiazole-5-carboxylic acid tert-butyl ester
- Product code: SSC-143793
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: 0.1g, 0.25g, 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.
365996-63-0 / tert-butyl 2-bromo-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
Basic Information
CAS
365996-63-0
Multi CAS
No
Molecular Formula
BC10H13O2Rn2S
Molecular Weight
305.190000
Exact Mass
303.988110
InChI
InChI=1S/C10H13BrN2O2S/c1-10(2,3)15-9(14)13-4-6-7(5-13)16-8(11)12-6/h4-5H2,1-3H3
InChIKey
CDSSEIKIKLGYMP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
65.3
TPSA
42.43
LogP / Solubility
WLOGP
3.16
MLOGP
2.79
XLogP3
2.3
Consensus LogP
2.75
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34
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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