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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
205652-98-8 / 3-amino-5-nitrobenzohydrazide
Basic Information
CAS
205652-98-8
Multi CAS
No
Molecular Formula
C7H8N4O3
Molecular Weight
196.160000
Exact Mass
196.059640
SMILES
C1=C(C=C(C=C1N)[N+](=O)[O-])C(=O)NN
InChI
InChI=1S/C7H8N4O3/c8-5-1-4(7(12)10-9)2-6(3-5)11(13)14/h1-3H,8-9H2,(H,10,12)
InChIKey
UPGOATGNVSQRAI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
3
Molar refractivity
49.16
TPSA
124.28
LogP / Solubility
WLOGP
-0.22
MLOGP
-0.19
XLogP3
-0.5
Consensus LogP
-0.3
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-1.01
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.99
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.07
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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