![CAS 2454397-98-7 3,8-Diazabicyclo[3.2.1]octane-8-carboxylic acid, 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-, 1,1-dimethylethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2454397-98-7.gif)
CAS RN: 2454397-98-7
3,8-Diazabicyclo[3.2.1]octane-8-carboxylic acid, 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-, 1,1-dimethylethyl ester
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250802 | 100mg / 250mg / 1g / 5g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: SSC-119257
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
2454397-98-7 / tert-butyl 3-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
Basic Information
CAS
2454397-98-7
Multi CAS
No
Molecular Formula
C18H20Cl2FN5O2
Molecular Weight
428.300000
Exact Mass
427.097808
SMILES
CC(C)(C)OC(=O)N1C2CCC1CN(C2)C3=NC(=NC4=C(C(=NC=C43)Cl)F)Cl
InChI
InChI=1S/C18H20Cl2FN5O2/c1-18(2,3)28-17(27)26-9-4-5-10(26)8-25(7-9)15-11-6-22-14(19)12(21)13(11)23-16(20)24-15/h6,9-10H,4-5,7-8H2,1-3H3
InChIKey
HZPQHQKQIQDTTN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
10
Fraction Csp3
0.56
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
104.41
TPSA
71.45
LogP / Solubility
WLOGP
4.06
MLOGP
3.6
XLogP3
4.2
Consensus LogP
3.95
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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