CAS RN: 138569-08-1
Methyl 4-carbamoyl-3-nitrobenzene
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.20250603 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS138569-08-1
- Purity/Analytical Methods: >99.0%
138569-08-1 / methyl 4-carbamoyl-3-nitrobenzoate
Basic Information
CAS
138569-08-1
Multi CAS
No
Molecular Formula
C9H8N2O5
Molecular Weight
224.170000
Exact Mass
224.043321
SMILES
COC(=O)C1=CC(=C(C=C1)C(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O5/c1-16-9(13)5-2-3-6(8(10)12)7(4-5)11(14)15/h2-4H,1H3,(H2,10,12)
InChIKey
UFAWJRHHKFCGMK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
52.95
TPSA
112.53
LogP / Solubility
WLOGP
0.48
MLOGP
0.43
XLogP3
0.7
Consensus LogP
0.54
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.74
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.88
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)
-3.75
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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