![CAS 1421311-91-2 2-Methyl-2-propanyl 2-chloro-7,8-dihydropyrido[3,2-d]pyrimidine-5(6H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1421311-91-2.gif)
CAS RN: 1421311-91-2
2-Methyl-2-propanyl 2-chloro-7,8-dihydropyrido[3,2-d]pyrimidine-5(6H)-carboxylate
- Product code: SSC-052854
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 | Shenzhen | Inquiry |
1421311-91-2 / tert-butyl 2-chloro-7,8-dihydro-6H-pyrido[3,2-d]pyrimidine-5-carboxylate
Basic Information
CAS
1421311-91-2
Multi CAS
No
Molecular Formula
C12H16ClN3O2
Molecular Weight
269.730000
Exact Mass
269.093105
SMILES
CC(C)(C)OC(=O)N1CCCC2=NC(=NC=C21)Cl
InChI
InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-6-4-5-8-9(16)7-14-10(13)15-8/h7H,4-6H2,1-3H3
InChIKey
NIVWSHYBKCXEMR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
68.94
TPSA
55.32
LogP / Solubility
WLOGP
2.82
MLOGP
2.49
XLogP3
2.3
Consensus LogP
2.54
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.75
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.36
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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