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 | Hong Kong | Inquiry |
1143575-95-4 / 3-methoxy-N-methyl-2-nitroaniline
3-methoxy-N-methyl-2-nitroaniline | (3-Methoxy-2-nitro-phenyl)-methyl-amine | MFCD22041906
Basic Information
CAS
1143575-95-4
Multi CAS
Yes
Molecular Formula
C8H10N2O3
Molecular Weight
182.180000
Exact Mass
182.069142
SMILES
CNC1=C(C(=CC=C1)OC)[N+](=O)[O-]
InChI
InChI=1S/C8H10N2O3/c1-9-6-4-3-5-7(13-2)8(6)10(11)12/h3-5,9H,1-2H3
InChIKey
GOKJIVQOMVSADW-UHFFFAOYSA-N
Synonyms
3-methoxy-N-methyl-2-nitroaniline
(3-Methoxy-2-nitro-phenyl)-methyl-amine
MFCD22041906
3-methoxy-N-methyl-2-nitrobenzenamine
SCHEMBL194254
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.2
TPSA
64.4
LogP / Solubility
WLOGP
1.65
MLOGP
1.45
XLogP3
2.3
Consensus LogP
1.8
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.57
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)
-2.66
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
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