CAS RN: 104356-27-6
Ethyl 4-hydroxy-2-nitrobenzoate
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: SSC-006128
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: 1g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
104356-27-6 / ethyl 4-hydroxy-2-nitrobenzoate
ethyl 4-hydroxy-2-nitrobenzoate | MFCD01463666 | 4-Hydroxy-2-nitro-benzoic acid ethyl ester
Basic Information
CAS
104356-27-6
Multi CAS
No
Molecular Formula
C9H9NO5
Molecular Weight
211.170000
Exact Mass
211.048072
SMILES
CCOC(=O)C1=C(C=C(C=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO5/c1-2-15-9(12)7-4-3-6(11)5-8(7)10(13)14/h3-5,11H,2H2,1H3
InChIKey
GHUFFYRUAHAHQQ-UHFFFAOYSA-N
Synonyms
ethyl 4-hydroxy-2-nitrobenzoate
MFCD01463666
4-Hydroxy-2-nitro-benzoic acid ethyl ester
Benzoic acid, 4-hydroxy-2-nitro-, ethyl ester
ethyl 4-hydroxy-2-nitro-benzoate
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
50.72
TPSA
89.67
LogP / Solubility
WLOGP
1.48
MLOGP
1.3
XLogP3
1.8
Consensus LogP
1.53
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.96
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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