![CAS 1420478-88-1 (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-Pyrrolidinecarboxylic acid phenylmethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1420478-88-1.gif)
CAS RN: 1420478-88-1
(2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-Pyrrolidinecarboxylic acid phenylmethyl ester
- Product code: SSC-052731
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: 5g
- Available purity: ＞97%
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1420478-88-1 / benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
Basic Information
CAS
1420478-88-1
Multi CAS
No
Molecular Formula
C18H18BrN5O2
Molecular Weight
416.300000
Exact Mass
415.064390
SMILES
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C3=NC(=C4N3C=CN=C4N)Br
InChI
InChI=1S/C18H18BrN5O2/c19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21)/t13-/m0/s1
InChIKey
DLXYYJDQLZHBNU-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
100.41
TPSA
85.75
LogP / Solubility
WLOGP
3.55
MLOGP
3.15
XLogP3
3.2
Consensus LogP
3.3
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
GHS Hazard Statements
Not Classified
Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.
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