CAS RN: 830334-29-7
Benzoic acid, 2-nitro-4-(trifluoromethyl)-, hydrazide
- Product code: SSC-191026
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 | Shanghai | Inquiry |
830334-29-7 / 2-nitro-4-(trifluoromethyl)benzohydrazide
Basic Information
CAS
830334-29-7
Multi CAS
No
Molecular Formula
C8F3H6N3O3
Molecular Weight
249.150000
Exact Mass
249.036126
InChI
InChI=1S/C8H6F3N3O3/c9-8(10,11)4-1-2-5(7(15)13-12)6(3-4)14(16)17/h1-3H,12H2,(H,13,15)
InChIKey
XMPIBCCKRTYERQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.75
TPSA
98.26
LogP / Solubility
WLOGP
1.22
MLOGP
1.08
XLogP3
0.3
Consensus LogP
0.87
Log S (ESOL)
-2.28
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately 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)
-3.38
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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