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 | Hong Kong | Inquiry |
1628431-64-0 / methyl 2-cyano-4-nitrobenzoate
Basic Information
CAS
1628431-64-0
Multi CAS
No
Molecular Formula
C9H6N2O4
Molecular Weight
206.150000
Exact Mass
206.032757
SMILES
COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])C#N
InChI
InChI=1S/C9H6N2O4/c1-15-9(12)8-3-2-7(11(13)14)4-6(8)5-10/h2-4H,1H3
InChIKey
HMVDETRIOVTGTG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
49.15
TPSA
93.23
LogP / Solubility
WLOGP
1.25
MLOGP
1.1
XLogP3
1.3
Consensus LogP
1.22
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.09
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
-
-
4,5-dibromo-3-fluorothiophene-2-carboxylic acid
- CAS RN: 1628447-64-2
- Product Code: SSC-070276
-
4,6-Dichloro-1-isopropyl-1H-pyrazolo[3,4-b]pyridine
- CAS RN: 1628459-82-4
- Product Code: SSC-070278
-
cis-1-(tert-butoxycarbonyl)-3-fluoropiperidine-4-carboxylic acid
- CAS RN: 1628475-90-0
- Product Code: SSC-070282
-
1H-Azepine-1-carboxylic acid, 3-ethynylhexahydro-, 1,1-dimethylethyl ester
- CAS RN: 1628482-82-5
- Product Code: SSC-070285
-
MW-150
- CAS RN: 1628502-91-9
- Product Code: starshine_CAS1628502-91-9
- Purity/Analytical method: >99.0%
![CAS 1628459-82-4 4,6-Dichloro-1-isopropyl-1H-pyrazolo[3,4-b]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1628459-82-4.gif)
