![CAS 221263-97-4 NBD-CO-Hz [=4-(N-Hydrazinocarbonylmethyl-N-methylamino)-7-nitro-2,1,3-benzoxadiazole] [for HPLC Labeling] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5573-jpgcontextbwfzdgvyfhjvb3r8ndaxotd8aw1hz2uvanblz3xoyzmvadm4lzg5mjg1mtgwnzg0otqvqtu1nzmuanbnfgrjzmewnzu0ngizotq2odm0otm5nwexnju4otzlyjhmndizmwjkodqyodgwytk2mjjhmjk0ymqzywqxy2uwywy.jpeg)
CAS RN: 221263-97-4
NBD-CO-Hz [=4-(N-Hydrazinocarbonylmethyl-N-methylamino)-7-nitro-2,1,3-benzoxadiazole] [for HPLC Labeling]
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260505 | 10mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: ICTA5573
- Purity/Analytical Methods: >95.0%(HPLC)
221263-97-4 / 2-[methyl-(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]acetohydrazide
Basic Information
CAS
221263-97-4
Multi CAS
No
Molecular Formula
C9H10N6O4
Molecular Weight
266.210000
Exact Mass
266.076353
SMILES
CN(CC(=O)NN)C1=CC=C(C2=NON=C12)[N+](=O)[O-]
InChI
InChI=1S/C9H10N6O4/c1-14(4-7(16)11-10)5-2-3-6(15(17)18)9-8(5)12-19-13-9/h2-3H,4,10H2,1H3,(H,11,16)
InChIKey
IDJGYEQXPMQJKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
64.06
TPSA
140.42
LogP / Solubility
WLOGP
-0.44
MLOGP
-0.38
XLogP3
-0.3
Consensus LogP
-0.37
Log S (ESOL)
-1.3
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
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)
-4.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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