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 | Hong Kong | Inquiry |
5320-91-2 / methyl 4-[(4-methoxycarbonylphenyl)diazenyl]benzoate
Basic Information
CAS
5320-91-2
Multi CAS
No
Molecular Formula
C16H14N2O4
Molecular Weight
298.290000
Exact Mass
298.095357
InChI
InChI=1S/C16H14N2O4/c1-21-15(19)11-3-7-13(8-4-11)17-18-14-9-5-12(6-10-14)16(20)22-2/h3-10H,1-2H3
InChIKey
PSNNNVCIKCUWKM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
79.74
TPSA
77.32
LogP / Solubility
WLOGP
3.68
MLOGP
3.25
XLogP3
4
Consensus LogP
3.64
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
-
-
1,4-Cyclohexanedimethanol Diisovalerate (cis- and trans- mixture)
- CAS RN: 377085-57-9
- Product Code: SSC-145152
-
1,4-Cyclohexanedimethanol Bis(2-ethylhexanoate) (cis- and trans- mixture)
- CAS RN: 53148-32-6
- Product Code: SSC-160346
-
-
