Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
29021-91-8 / dibenzofuran-3-carboxylic acid
Basic Information
CAS
29021-91-8
Multi CAS
No
Molecular Formula
C13H8O3
Molecular Weight
212.200000
Exact Mass
212.047344
InChI
InChI=1S/C13H8O3/c14-13(15)8-5-6-10-9-3-1-2-4-11(9)16-12(10)7-8/h1-7H,(H,14,15)
InChIKey
IPAZMLAVBPDMLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
13
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.68
TPSA
50.44
LogP / Solubility
WLOGP
3.28
MLOGP
2.89
XLogP3
3.6
Consensus LogP
3.26
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
