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CAS RN: 1390654-98-4
3-(Bromomethyl)-1-isopropylpyrrolidine hydrobromide
- Product code: SSC-049193
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 | Hong Kong | Inquiry |
1390654-98-4 / 3-(bromomethyl)-1-propan-2-ylpyrrolidine;hydrobromide
Basic Information
CAS
1390654-98-4
Multi CAS
No
Molecular Formula
C8H17Br2N
Molecular Weight
287.040000
Exact Mass
286.970730
SMILES
CC(C)N1CCC(C1)CBr.Br
InChI
InChI=1S/C8H16BrN.BrH/c1-7(2)10-4-3-8(5-9)6-10;/h7-8H,3-6H2,1-2H3;1H
InChIKey
SHLAQSNGTOBNOF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.93
TPSA
3.24
LogP / Solubility
WLOGP
2.69
MLOGP
2.38
XLogP3
2.69
Consensus LogP
2.59
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56
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
2
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