![CAS 1000576-71-5 7-BOC-3-broMo-5,6,7,8-tetrahydroiMidazo[1,2-a]pyrazine-2-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1000576-71-5.gif)
CAS RN: 1000576-71-5
7-BOC-3-broMo-5,6,7,8-tetrahydroiMidazo[1,2-a]pyrazine-2-carboxylic acid
- Product code: SSC-000296
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 | Beijing | Inquiry |
1000576-71-5 / 3-bromo-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxylic acid
3-Bromo-7-[(tert-butoxy)carbonyl]-5h,6h,7h,8h-imidazo[1,2-a]pyrazine-2-carboxylic acid | 3-bromo-7-((tert-butoxy)carbonyl)-5H,6H,7H,8H-imidazo(1,2-a)pyrazine-2-carboxylic acid | RefChem:499110
Basic Information
CAS
1000576-71-5
Multi CAS
No
Molecular Formula
C12H16BrN3O4
Molecular Weight
346.180000
Exact Mass
345.032420
SMILES
CC(C)(C)OC(=O)N1CCN2C(=NC(=C2Br)C(=O)O)C1
InChI
InChI=1S/C12H16BrN3O4/c1-12(2,3)20-11(19)15-4-5-16-7(6-15)14-8(9(16)13)10(17)18/h4-6H2,1-3H3,(H,17,18)
InChIKey
HBAHRFFATYWHKS-UHFFFAOYSA-N
Synonyms
3-Bromo-7-[(tert-butoxy)carbonyl]-5h,6h,7h,8h-imidazo[1,2-a]pyrazine-2-carboxylic acid
3-bromo-7-((tert-butoxy)carbonyl)-5H,6H,7H,8H-imidazo(1,2-a)pyrazine-2-carboxylic acid
RefChem:499110
871-638-2
1000576-71-5
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
73.53
TPSA
84.66
LogP / Solubility
WLOGP
2.09
MLOGP
1.86
XLogP3
1.3
Consensus LogP
1.75
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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![CAS 1000576-75-9 7-tert-butyl 2-ethyl 3-bromo-5,6-dihydroimidazo[1,2-a]pyrazine-2,7(8H)-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1000576-75-9.gif)
