![CAS 29550-94-5 2-[(2-methyl-3-furoyl)amino]benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/29550-94-5.gif)
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 |
29550-94-5 / 2-[(2-methylfuran-3-carbonyl)amino]benzoic acid
Basic Information
CAS
29550-94-5
Multi CAS
No
Molecular Formula
C13H11NO4
Molecular Weight
245.230000
Exact Mass
245.068808
InChI
InChI=1S/C13H11NO4/c1-8-9(6-7-18-8)12(15)14-11-5-3-2-4-10(11)13(16)17/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKey
MDRZZFBPVFJTIQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
64.8
TPSA
79.54
LogP / Solubility
WLOGP
2.54
MLOGP
2.24
XLogP3
3
Consensus LogP
2.59
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly 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)
-2.41
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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![CAS 2955-27-3 4-[(5S,7S,8S,10S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2955-27-3.gif)
