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 |
1807537-43-4 / tert-butyl N-[2-[2-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]carbamate
Basic Information
CAS
1807537-43-4
Multi CAS
No
Molecular Formula
C15H22Br2N2O6
Molecular Weight
486.150000
Exact Mass
485.982410
SMILES
CC(C)(C)OC(=O)NCCOCCOCCN1C(=O)C(=C(C1=O)Br)Br
InChI
InChI=1S/C15H22Br2N2O6/c1-15(2,3)25-14(22)18-4-6-23-8-9-24-7-5-19-12(20)10(16)11(17)13(19)21/h4-9H2,1-3H3,(H,18,22)
InChIKey
XQHMCSGLWVRCQD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Fraction Csp3
0.67
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
1
Molar refractivity
97.47
TPSA
94.17
LogP / Solubility
WLOGP
1.91
MLOGP
1.72
XLogP3
1.7
Consensus LogP
1.78
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.33
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
2.5
