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CAS 80896-73-7 1-Benzyl-4-phenyl-pyrrolidine-3-carboxylic acid molecular structure lightbox
CAS RN: 80896-73-7

1-Benzyl-4-phenyl-pyrrolidine-3-carboxylic acid

  • Product code: SSC-189527
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 80896-73-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

80896-73-7 / (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid

Standard CAS: 80896-73-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80896-73-7
Multi CAS
Yes
Molecular Formula
C18H19NO2
Molecular Weight
281.300000
Exact Mass
281.141579
InChI
InChI=1S/C18H19NO2/c20-18(21)17-13-19(11-14-7-3-1-4-8-14)12-16(17)15-9-5-2-6-10-15/h1-10,16-17H,11-13H2,(H,20,21)/t16-,17+/m1/s1
InChIKey
IMROELKPEBZHGE-SJORKVTESA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.03
TPSA
40.54

LogP / Solubility

WLOGP
2.99
MLOGP
2.64
XLogP3
0.5
Consensus LogP
2.04
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
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)
-2.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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