![CAS 2470433-84-0 Pyrido[3,4-d]pyrimidin-8(7H)-one, 6-(2-methyl-5-nitrophenyl)-2-(methylthio)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2470433-84-0.gif)
CAS RN: 2470433-84-0
Pyrido[3,4-d]pyrimidin-8(7H)-one, 6-(2-methyl-5-nitrophenyl)-2-(methylthio)-
- Product code: SSC-119655
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 |
2470433-84-0 / 6-(2-methyl-5-nitrophenyl)-2-methylsulfanyl-7H-pyrido[3,4-d]pyrimidin-8-one
Basic Information
CAS
2470433-84-0
Multi CAS
No
Molecular Formula
C15H12N4O3S
Molecular Weight
328.300000
Exact Mass
328.063011
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])C2=CC3=CN=C(N=C3C(=O)N2)SC
InChI
InChI=1S/C15H12N4O3S/c1-8-3-4-10(19(21)22)6-11(8)12-5-9-7-16-15(23-2)18-13(9)14(20)17-12/h3-7H,1-2H3,(H,17,20)
InChIKey
QYOZHTQBXNJUFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.13
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
88.77
TPSA
101.78
LogP / Solubility
WLOGP
2.92
MLOGP
2.59
XLogP3
2.6
Consensus LogP
2.7
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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