CAS RN: 1228552-62-2
(S)-tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
- Product code: SSC-026416
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 | Hong Kong | Inquiry |
1228552-62-2 / tert-butyl (2S)-2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
Basic Information
CAS
1228552-62-2
Multi CAS
No
Molecular Formula
C12H18IN3O2
Molecular Weight
363.190000
Exact Mass
363.044370
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC=C(N2)I
InChI
InChI=1S/C12H18IN3O2/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-/m0/s1
InChIKey
NSXDWECYTNLRMJ-QMMMGPOBSA-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
76.22
TPSA
58.22
LogP / Solubility
WLOGP
3.09
MLOGP
2.74
XLogP3
2
Consensus LogP
2.61
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
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
Yes
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
Customers Also Viewed
-
![CAS 1228552-71-3 9-Methyl-2,9-diazaspiro[5.5]undecan-1-one molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
9-Methyl-2,9-diazaspiro[5.5]undecan-1-one
- CAS RN: 1228552-71-3
- Product Code: starshine_CAS1228552-71-3
- Purity/Analytical method: >99.0%
-
ethyl 4-amino-1-methyl-pyrazole-3-carboxylate
- CAS RN: 1228552-85-9
- Product Code: SSC-026417
-
1-(7-bromoquinolin-3-yl)ethanone
- CAS RN: 1228552-87-1
- Product Code: starshine_CAS1228552-87-1
- Purity/Analytical method: >99.0%
-
(3R)-2,3-DIHYDROBENZO[B]FURAN-3-YLAMINE
- CAS RN: 1228553-27-2
- Product Code: starshine_CAS1228553-27-2
- Purity/Analytical method: >99.0%
-
(R)-4-broMo-2,3-dihydro-1H-inden-1-aMine-HCl
- CAS RN: 1228556-71-5
- Product Code: SSC-026420
-
![CAS 1228552-71-3 9-Methyl-2,9-diazaspiro[5.5]undecan-1-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB22555054.gif)
![CAS 1228553-27-2 (3R)-2,3-DIHYDROBENZO[B]FURAN-3-YLAMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228553-27-2.gif)
