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 | Shenzhen | Inquiry |
129-42-0 / 1,8-diaminoanthracene-9,10-dione
Basic Information
CAS
129-42-0
Multi CAS
No
Molecular Formula
C14H10N2O2
Molecular Weight
238.240000
Exact Mass
238.074228
SMILES
C1=CC2=C(C(=C1)N)C(=O)C3=C(C2=O)C=CC=C3N
InChI
InChI=1S/C14H10N2O2/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6H,15-16H2
InChIKey
QWXDVWSEUJXVIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
12
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.57
TPSA
86.18
LogP / Solubility
WLOGP
1.63
MLOGP
1.44
XLogP3
2.1
Consensus LogP
1.72
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.56
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
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
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 129-89-5 [(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)amino]methanesulfonic acid sodium salt molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/129-89-5.gif)
