CAS RN: 136507-15-8
2-Methoxy-4-nitrobenzaldehyde
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-045519
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥97%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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136507-15-8 / 2-methoxy-4-nitrobenzaldehyde
Basic Information
CAS
136507-15-8
Multi CAS
No
Molecular Formula
C8H7NO4
Molecular Weight
181.150000
Exact Mass
181.037508
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])C=O
InChI
InChI=1S/C8H7NO4/c1-13-8-4-7(9(11)12)3-2-6(8)5-10/h2-5H,1H3
InChIKey
LEBUUZXTHMCZQZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
45.04
TPSA
69.44
LogP / Solubility
WLOGP
1.42
MLOGP
1.24
XLogP3
1.6
Consensus LogP
1.42
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.37
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)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (92.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
