CAS RN: 877399-17-2
(4-BroMo-iMidazol-1-yl)-acetic acid tert-butyl ester
- Product code: SSC-198009
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: ≥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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
877399-17-2 / tert-butyl 2-(4-bromoimidazol-1-yl)acetate
Basic Information
CAS
877399-17-2
Multi CAS
No
Molecular Formula
BC9H13O2Rn2
Molecular Weight
261.120000
Exact Mass
260.016040
InChI
InChI=1S/C9H13BrN2O2/c1-9(2,3)14-8(13)5-12-4-7(10)11-6-12/h4,6H,5H2,1-3H3
InChIKey
CXYHBBPAZCTFSQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
55.77
TPSA
44.12
LogP / Solubility
WLOGP
1.99
MLOGP
1.76
XLogP3
2
Consensus LogP
1.92
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9
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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