CAS RN: 1370600-56-8
tert-butyl (2R)-2-(4-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
- Product code: SSC-046592
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 | Shenzhen | Inquiry |
1370600-56-8 / tert-butyl (2R)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
Basic Information
CAS
1370600-56-8
Multi CAS
No
Molecular Formula
C12H18BrN3O2
Molecular Weight
316.190000
Exact Mass
315.058240
SMILES
CC(C)(C)OC(=O)N1CCC[C@@H]1C2=NC=C(N2)Br
InChI
InChI=1S/C12H18BrN3O2/c1-12(2,3)18-11(17)16-6-4-5-8(16)10-14-7-9(13)15-10/h7-8H,4-6H2,1-3H3,(H,14,15)/t8-/m1/s1
InChIKey
GAZHEEFWONCMGH-MRVPVSSYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
71.2
TPSA
58.22
LogP / Solubility
WLOGP
3.24
MLOGP
2.87
XLogP3
2.3
Consensus LogP
2.8
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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