CAS RN: 1041766-91-9
1-BIOTINYLAMINO-3,6,9-TRIOXAUNDECANE-11-BROMIDE
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-005942
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 |
1041766-91-9 / N-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
1-Biotinylamino-3,6,9-trioxaundecane-11-bromide | N-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide | MFCD03701138
Basic Information
CAS
1041766-91-9
Multi CAS
Yes
Molecular Formula
C18H32BrN3O5S
Molecular Weight
482.400000
Exact Mass
481.124600
SMILES
C1C2C(C(S1)CCCCC(=O)NCCOCCOCCOCCBr)NC(=O)N2
InChI
InChI=1S/C18H32BrN3O5S/c19-5-7-25-9-11-27-12-10-26-8-6-20-16(23)4-2-1-3-15-17-14(13-28-15)21-18(24)22-17/h14-15,17H,1-13H2,(H,20,23)(H2,21,22,24)
InChIKey
BBAOPWJWXDYKOL-UHFFFAOYSA-N
Synonyms
1-Biotinylamino-3,6,9-trioxaundecane-11-bromide
N-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
MFCD03701138
C18H32BrN3O5S
AKOS025294005
Computed Properties
Structural Parameters
Heavy atom count
28
Fraction Csp3
0.89
Rotatable bonds
16
H-bond acceptors
6
H-bond donors
3
Molar refractivity
113.22
TPSA
97.92
LogP / Solubility
WLOGP
1.27
MLOGP
1.15
XLogP3
0.4
Consensus LogP
0.94
Log S (ESOL)
-2.58
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.77
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)
-4.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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