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 |
74647-39-5 / 4-phenylpyrimidine-2-carboxylic acid
Basic Information
CAS
74647-39-5
Multi CAS
No
Molecular Formula
C11H8N2O2
Molecular Weight
200.190000
Exact Mass
200.058578
InChI
InChI=1S/C11H8N2O2/c14-11(15)10-12-7-6-9(13-10)8-4-2-1-3-5-8/h1-7H,(H,14,15)
InChIKey
OKGSNIRNGQVKJO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.43
TPSA
63.08
LogP / Solubility
WLOGP
1.84
MLOGP
1.62
XLogP3
1.7
Consensus LogP
1.72
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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Ethyl 4-(4-(4-chlorophenoxy)phenyl)-2,4-dioxobutanoate
- CAS RN: 74649-80-2
- Product Code: starshine_CAS74649-80-2
- Purity/Analytical method: >99.0%
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