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 | Beijing | Inquiry |
215659-03-3 / methyl 5-hydroxy-4-methoxy-2-nitrobenzoate
Basic Information
CAS
215659-03-3
Multi CAS
No
Molecular Formula
C9H9NO6
Molecular Weight
227.170000
Exact Mass
227.042987
SMILES
COC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)OC)O
InChI
InChI=1S/C9H9NO6/c1-15-8-4-6(10(13)14)5(3-7(8)11)9(12)16-2/h3-4,11H,1-2H3
InChIKey
ZKUUVVYMPUDTGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
52.65
TPSA
98.9
LogP / Solubility
WLOGP
1.1
MLOGP
0.97
XLogP3
1.2
Consensus LogP
1.09
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
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)
-3.33
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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