CAS RN: 1261617-02-0
4-Hydroxy-2-nitrobenzamide
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1261617-02-0
- Purity/Analytical Methods: >99.0%
1261617-02-0 / 4-hydroxy-2-nitrobenzamide
Basic Information
CAS
1261617-02-0
Multi CAS
No
Molecular Formula
C7H6N2O4
Molecular Weight
182.130000
Exact Mass
182.032757
SMILES
C1=CC(=C(C=C1O)[N+](=O)[O-])C(=O)N
InChI
InChI=1S/C7H6N2O4/c8-7(11)5-2-1-4(10)3-6(5)9(12)13/h1-3,10H,(H2,8,11)
InChIKey
TZZJNCZYQPXOEI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
43.28
TPSA
106.46
LogP / Solubility
WLOGP
0.4
MLOGP
0.35
XLogP3
0.4
Consensus LogP
0.38
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
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)
-3.55
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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- CAS RN: 1261620-38-5
- Product Code: starshine_CAS1261620-38-5
- Purity/Analytical method: >99.0%
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