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: 25g
- 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 |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
198279-94-6 / bis((2-chlorophenyl)hydrazine);sulfuric acid
Basic Information
CAS
198279-94-6
Multi CAS
No
Molecular Formula
C12H16Cl2N4O4S
Molecular Weight
383.300000
Exact Mass
382.026932
SMILES
C1=CC=C(C(=C1)NN)Cl.C1=CC=C(C(=C1)NN)Cl.OS(=O)(=O)O
InChI
InChI=1S/2C6H7ClN2.H2O4S/c2*7-5-3-1-2-4-6(5)9-8;1-5(2,3)4/h2*1-4,9H,8H2;(H2,1,2,3,4)
InChIKey
VJPLGFWDVTWDHM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
6
Molar refractivity
92.7
TPSA
150.7
LogP / Solubility
WLOGP
2.6
MLOGP
2.31
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
