![CAS 1092352-55-0 tert-butyl 2-chloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1092352-55-0.gif)
CAS RN: 1092352-55-0
tert-butyl 2-chloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate
- Product code: SSC-010418
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 | Hong Kong | Inquiry |
1092352-55-0 / tert-butyl 2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
tert-Butyl 2-chloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate | tert-butyl 2-chloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate | MFCD11518980
Basic Information
CAS
1092352-55-0
Multi CAS
No
Molecular Formula
C12H16ClN3O2
Molecular Weight
269.730000
Exact Mass
269.093105
SMILES
CC(C)(C)OC(=O)N1CCC2=NC(=NC=C2C1)Cl
InChI
InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-5-4-9-8(7-16)6-14-10(13)15-9/h6H,4-5,7H2,1-3H3
InChIKey
HBEISXKDRDAGOU-UHFFFAOYSA-N
Synonyms
tert-Butyl 2-chloro-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate
tert-butyl 2-chloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-6-carboxylate
MFCD11518980
tert-butyl 2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SCHEMBL17183931
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
67.39
TPSA
55.32
LogP / Solubility
WLOGP
2.42
MLOGP
2.14
XLogP3
1.9
Consensus LogP
2.15
Log S (ESOL)
-3.29
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.64
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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