CAS RN: 372482-03-6
(3S,4S)-4-Methoxy-N-methylpyrrolidin-3-amine bis(4-methylbenzenesulfonate)
- Product code: SSC-144608
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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
372482-03-6 / (3S,4S)-4-methoxy-N-methylpyrrolidin-3-amine;bis(4-methylbenzenesulfonic acid)
Basic Information
CAS
372482-03-6
Multi CAS
Yes
Molecular Formula
C20H30N2O7S2
Molecular Weight
474.600000
Exact Mass
474.149444
InChI
InChI=1S/2C7H8O3S.C6H14N2O/c2*1-6-2-4-7(5-3-6)11(8,9)10;1-7-5-3-8-4-6(5)9-2/h2*2-5H,1H3,(H,8,9,10);5-8H,3-4H2,1-2H3/t;;5-,6-/m..0/s1
InChIKey
VEQQQNPPUYRFIL-MQMRWXEVSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
4
Molar refractivity
118.5
TPSA
142.03
LogP / Solubility
WLOGP
1.68
MLOGP
1.51
XLogP3
1.68
Consensus LogP
1.62
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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