CAS RN: 2006277-83-2
5-bromo-N,N-diethylpentan-1-amine:hydrobromide
- Product code: SSC-094529
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 |
2006277-83-2 / 5-bromo-N,N-diethylpentan-1-amine;hydrobromide
Basic Information
CAS
2006277-83-2
Multi CAS
No
Molecular Formula
C9H21Br2N
Molecular Weight
303.080000
Exact Mass
303.002030
SMILES
CCN(CC)CCCCCBr.Br
InChI
InChI=1S/C9H20BrN.BrH/c1-3-11(4-2)9-7-5-6-8-10;/h3-9H2,1-2H3;1H
InChIKey
RWIDZDJKRRJZQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
65.76
TPSA
3.24
LogP / Solubility
WLOGP
3.47
MLOGP
3.07
XLogP3
3.47
Consensus LogP
3.34
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.35
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
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
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