CAS RN: 131180-52-4
(S)-ALPHA,ALPHA-BIS(4-METHYLPHENYL)-2-PYRROLIDINEMETHANOL
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-037900
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 | Beijing | Inquiry |
131180-52-4 / bis(4-methylphenyl)-[(2S)-pyrrolidin-2-yl]methanol
Basic Information
CAS
131180-52-4
Multi CAS
No
Molecular Formula
C19H23NO
Molecular Weight
281.400000
Exact Mass
281.177964
SMILES
CC1=CC=C(C=C1)C([C@@H]2CCCN2)(C3=CC=C(C=C3)C)O
InChI
InChI=1S/C19H23NO/c1-14-5-9-16(10-6-14)19(21,18-4-3-13-20-18)17-11-7-15(2)8-12-17/h5-12,18,20-21H,3-4,13H2,1-2H3/t18-/m0/s1
InChIKey
FFFPARXSSPKJIS-SFHVURJKSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
86.38
TPSA
32.26
LogP / Solubility
WLOGP
3.29
MLOGP
2.91
XLogP3
3.4
Consensus LogP
3.2
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.58
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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