![CAS 694507-52-3 1,4-DIHYDRO-CHROMENO[4,3-C]PYRAZOLE-3-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB8219055.gif)
CAS RN: 694507-52-3
1,4-DIHYDRO-CHROMENO[4,3-C]PYRAZOLE-3-CARBOXYLIC ACID
- Product code: SSC-179150
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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
694507-52-3 / 2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxylic acid
Basic Information
CAS
694507-52-3
Multi CAS
Yes
Molecular Formula
C11H8N2O3
Molecular Weight
216.190000
Exact Mass
216.053492
InChI
InChI=1S/C11H8N2O3/c14-11(15)10-7-5-16-8-4-2-1-3-6(8)9(7)12-13-10/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKey
LCCZBCRICIYZCV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
55.32
TPSA
75.21
LogP / Solubility
WLOGP
1.67
MLOGP
1.47
XLogP3
1.3
Consensus LogP
1.48
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.86
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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