CAS RN: 1549812-20-5
Methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate
- Product code: SSC-064277
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: ＞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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shenzhen | Inquiry |
1549812-20-5 / methyl 3-methoxy-4-(methylamino)-5-nitrobenzoate
Basic Information
CAS
1549812-20-5
Multi CAS
No
Molecular Formula
C10H12N2O5
Molecular Weight
240.210000
Exact Mass
240.074621
SMILES
CNC1=C(C=C(C=C1OC)C(=O)OC)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O5/c1-11-9-7(12(14)15)4-6(10(13)17-3)5-8(9)16-2/h4-5,11H,1-3H3
InChIKey
YIRXEGUDDPQTBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
60.53
TPSA
90.7
LogP / Solubility
WLOGP
1.43
MLOGP
1.26
XLogP3
2.1
Consensus LogP
1.6
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.89
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)
-3.17
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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