CAS RN: 202264-66-2
Benzoic acid, 2,4-dimethyl-5-nitro-, methyl ester (9CI)
- Product code: SSC-095298
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
202264-66-2 / methyl 2,4-dimethyl-5-nitrobenzoate
Basic Information
CAS
202264-66-2
Multi CAS
No
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
SMILES
CC1=CC(=C(C=C1C(=O)OC)[N+](=O)[O-])C
InChI
InChI=1S/C10H11NO4/c1-6-4-7(2)9(11(13)14)5-8(6)10(12)15-3/h4-5H,1-3H3
InChIKey
QAORUQFQPFOSBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
53.91
TPSA
69.44
LogP / Solubility
WLOGP
2
MLOGP
1.76
XLogP3
2.3
Consensus LogP
2.02
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58
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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