CAS RN: 1977535-33-3
13C6-3-Nitrophenylhydrazine (hydrochloride)
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251227 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1977535-33-3
- Purity/Analytical Methods: >99.0%
1977535-33-3 / (3-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)hydrazine;hydrochloride
Basic Information
CAS
1977535-33-3
Multi CAS
No
Molecular Formula
C6H8ClN3O2
Molecular Weight
195.550000
Exact Mass
195.050633
SMILES
[13CH]1=[13CH][13C](=[13CH][13C](=[13CH]1)[N+](=O)[O-])NN.Cl
InChI
InChI=1S/C6H7N3O2.ClH/c7-8-5-2-1-3-6(4-5)9(10)11;/h1-4,8H,7H2;1H/i1+1,2+1,3+1,4+1,5+1,6+1;
InChIKey
BKOYKMLGFFASBG-BVNCJLROSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
48.15
TPSA
81.19
LogP / Solubility
WLOGP
1.3
MLOGP
1.14
XLogP3
1.3
Consensus LogP
1.25
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
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)
-2.95
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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