![CAS 54455-37-7 N-Chloromethyl-4-nitrophthalimide [for HPLC Labeling] molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/a5503-jpgcontextbwfzdgvyfhjvb3r8mzexmdl8aw1hz2uvanblz3xomdmvadlilzg5mjg1mtu1odgxmjyvqtu1mdmuanbnfdjmnzrjztbmywyzngvmzwy4yjgwnzk5ywy4ytvhnta1mdczzmjjndczzdgymdjknme0yzaxndg5ymjlyze5mtk.jpeg)
CAS RN: 54455-37-7
N-Chloromethyl-4-nitrophthalimide [for HPLC Labeling]
- Product code: SSC-162155
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 | Beijing | Inquiry |
54455-37-7 / 2-(chloromethyl)-5-nitroisoindole-1,3-dione
Basic Information
CAS
54455-37-7
Multi CAS
No
Molecular Formula
C9H5CLN2O4
Molecular Weight
240.600000
Exact Mass
239.993784
InChI
InChI=1S/C9H5ClN2O4/c10-4-11-8(13)6-2-1-5(12(15)16)3-7(6)9(11)14/h1-3H,4H2
InChIKey
YXMUGXUCSVUONH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
54.32
TPSA
80.52
LogP / Solubility
WLOGP
1.39
MLOGP
1.23
XLogP3
1.8
Consensus LogP
1.47
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.53
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-3.2
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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