CAS RN: 271261-71-3
Benzoic acid, 2,4-dihydroxy-5-nitro-, methyl ester (9CI)
- Product code: SSC-125930
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 |
271261-71-3 / methyl 2,4-dihydroxy-5-nitrobenzoate
Basic Information
CAS
271261-71-3
Multi CAS
No
Molecular Formula
C8H7NO6
Molecular Weight
213.140000
Exact Mass
213.027337
SMILES
COC(=O)C1=CC(=C(C=C1O)O)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO6/c1-15-8(12)4-2-5(9(13)14)7(11)3-6(4)10/h2-3,10-11H,1H3
InChIKey
RTNOQYZDKMGQGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
2
Molar refractivity
47.77
TPSA
109.9
LogP / Solubility
WLOGP
0.79
MLOGP
0.7
XLogP3
2
Consensus LogP
1.16
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-3.46
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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