![CAS 1279816-05-5 “2-Phenyl-5,8-dihydro-6H-pyrido[3,4-d]pyriMidine-7-carboxylic acid tert-butyl ester” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1279816-05-5.gif)
CAS RN: 1279816-05-5
“2-Phenyl-5,8-dihydro-6H-pyrido[3,4-d]pyriMidine-7-carboxylic acid tert-butyl ester”
- Product code: SSC-035331
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 | Beijing | Inquiry |
1279816-05-5 / tert-butyl 2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
Basic Information
CAS
1279816-05-5
Multi CAS
No
Molecular Formula
C18H21N3O2
Molecular Weight
311.400000
Exact Mass
311.163377
SMILES
CC(C)(C)OC(=O)N1CCC2=CN=C(N=C2C1)C3=CC=CC=C3
InChI
InChI=1S/C18H21N3O2/c1-18(2,3)23-17(22)21-10-9-14-11-19-16(20-15(14)12-21)13-7-5-4-6-8-13/h4-8,11H,9-10,12H2,1-3H3
InChIKey
ANXGFUUPOCCPBK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
87.82
TPSA
55.32
LogP / Solubility
WLOGP
3.44
MLOGP
3.04
XLogP3
2.6
Consensus LogP
3.03
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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