CAS RN: 129298-23-3
2-Nitro-3-hydroxy benzonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250916 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS129298-23-3
- Purity/Analytical Methods: >99.0%
129298-23-3 / 3-hydroxy-2-nitrobenzonitrile
Basic Information
CAS
129298-23-3
Multi CAS
No
Molecular Formula
C7H4N2O3
Molecular Weight
164.120000
Exact Mass
164.022192
SMILES
C1=CC(=C(C(=C1)O)[N+](=O)[O-])C#N
InChI
InChI=1S/C7H4N2O3/c8-4-5-2-1-3-6(10)7(5)9(11)12/h1-3,10H
InChIKey
JELNXWUZFOQXGZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
39.48
TPSA
87.16
LogP / Solubility
WLOGP
1.17
MLOGP
1.03
XLogP3
1.1
Consensus LogP
1.1
Log S (ESOL)
-1.9
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.82
Class (SILICOS-IT)
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)
-2.89
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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