.gif)
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: 0.25g
- 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 |
|---|---|---|---|---|
| 0.25g | ＞95% | 0 Out of Stock | Beijing | Inquiry |
1401423-31-1 / 5-methoxy-2-methyl-4-nitrobenzoic acid
Basic Information
CAS
1401423-31-1
Multi CAS
No
Molecular Formula
C9H9NO5
Molecular Weight
211.170000
Exact Mass
211.048072
SMILES
CC1=CC(=C(C=C1C(=O)O)OC)[N+](=O)[O-]
InChI
InChI=1S/C9H9NO5/c1-5-3-7(10(13)14)8(15-2)4-6(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
ZGKYHGDVUJUNOW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
51.34
TPSA
89.67
LogP / Solubility
WLOGP
1.61
MLOGP
1.42
XLogP3
1.6
Consensus LogP
1.54
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.45
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.73
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)
-2.87
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
Customers Also Viewed
-
1-Tetrahydrofuran-2-ylethanamine hydrochloride
- CAS RN: 1401425-31-7
- Product Code: SSC-050635
-
4-(4H-1,2,4-Triazol-3-yl)piperidine dihydrochloride
- CAS RN: 1401425-75-9
- Product Code: SSC-050636
-
1-(1-Methyl-1H-pyrazol-4-yl)cyclopropanamine dihydrochloride
- CAS RN: 1401426-05-8
- Product Code: SSC-050637
-
5-Fluoro-2-hydrazinylpyridine dihydrochloride
- CAS RN: 1401426-18-3
- Product Code: SSC-050638
-
[(1-Aminocyclopropyl)methyl]dimethylamine dihydrochloride
- CAS RN: 1401426-20-7
- Product Code: SSC-050639
-
4-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-N-(2-methyl-1-(2-(1-methylpiperidin-4-yl)phenyl)propan-2-yl)-6-morpholino-1,3,5-triazin-2-amine
- CAS RN: 1401436-95-0
- Product Code: starshine_CAS1401436-95-0
- Purity/Analytical method: >99.0%
.gif)
.gif)
.gif)
.gif)
![CAS 1401426-20-7 [(1-Aminocyclopropyl)methyl]dimethylamine dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB12688940(2).gif)
![CAS 1401436-95-0 4-(2-(difluoromethyl)-1H-benzo[d]imidazol-1-yl)-N-(2-methyl-1-(2-(1-methylpiperidin-4-yl)phenyl)propan-2-yl)-6-morpholino-1,3,5-triazin-2-amine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1401436-95-0(2).gif)