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, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- 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.
23999-91-9 / 1H-pyrrole-2,4-dicarbaldehyde
Basic Information
CAS
23999-91-9
Multi CAS
No
Molecular Formula
C6H5NO2
Molecular Weight
123.110000
Exact Mass
123.032028
SMILES
C1=C(NC=C1C=O)C=O
InChI
InChI=1S/C6H5NO2/c8-3-5-1-6(4-9)7-2-5/h1-4,7H
InChIKey
AQGHRKDJMJXRLK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
5
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.57
TPSA
49.93
LogP / Solubility
WLOGP
0.64
MLOGP
0.55
Consensus LogP
0.4
Log S (ESOL)
-1.29
Class (ESOL)
Soluble
Log S (Ali)
-1.03
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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