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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1268816-55-2 / 1-bromo-2-chloro-5-methyl-4-nitrobenzene
Basic Information
CAS
1268816-55-2
Multi CAS
No
Molecular Formula
C7H5BrClNO2
Molecular Weight
250.480000
Exact Mass
248.919220
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])Cl)Br
InChI
InChI=1S/C7H5BrClNO2/c1-4-2-5(8)6(9)3-7(4)10(11)12/h2-3H,1H3
InChIKey
TZHVMSQOHKXEFX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.54
TPSA
43.14
LogP / Solubility
WLOGP
3.32
MLOGP
2.93
XLogP3
3.4
Consensus LogP
3.22
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
7-Fluoro-5-Nitroindoline
- CAS RN: 1268816-57-4
- Product Code: starshine_CAS1268816-57-4
- Purity/Analytical method: >99.0%
-
3,6-dihydro-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1(2H)-Pyridinecarboxylic acid 1,1-dimethylethyl ester
- CAS RN: 1268816-61-0
- Product Code: SSC-034158
-
4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-2,3,6,7-tetrahydro-azepine-1-carboxylic acid tert-butyl ester
- CAS RN: 1268816-65-4
- Product Code: SSC-034159
-
2,6-Di-i-propoxyphenyl]dicyclohexylphosphonium
- CAS RN: 1268824-69-6
- Product Code: SSC-034161
-
1-(tert-butoxycarbonyl)cyclopropanecarboxylic acid
- CAS RN: 1268842-79-0
- Product Code: SSC-034165
-
2-(4-fluorophenyl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
- CAS RN: 1268863-35-9
- Product Code: starshine_CAS1268863-35-9
- Purity/Analytical method: >99.0%
![CAS 1268816-65-4 4-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-2,3,6,7-tetrahydro-azepine-1-carboxylic acid tert-butyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1268816-65-4.gif)
![CAS 1268824-69-6 2,6-Di-i-propoxyphenyl]dicyclohexylphosphonium molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1268824-69-6.gif)
