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CAS 1415566-36-7 (S)-2,2-diphenyl-2-(pyrrolidin-3-yl)acetic acid (hydrobroMide) molecular structure lightbox
CAS RN: 1415566-36-7

(S)-2,2-diphenyl-2-(pyrrolidin-3-yl)acetic acid (hydrobroMide)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260204 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1415566-36-7
  • Purity/Analytical Methods: >99.0%
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1415566-36-7 / 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetic acid;hydrobromide

Standard CAS: 1415566-36-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415566-36-7
Multi CAS
No
Molecular Formula
C18H20BrNO2
Molecular Weight
362.300000
Exact Mass
361.067740
SMILES
C1CNC[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.Br
InChI
InChI=1S/C18H19NO2.BrH/c20-17(21)18(16-11-12-19-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;/h1-10,16,19H,11-13H2,(H,20,21);1H/t16-;/m1./s1
InChIKey
DZGVIAXVBXGHPT-PKLMIRHRSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
92.6
TPSA
49.33

LogP / Solubility

WLOGP
3.24
MLOGP
2.87
XLogP3
3.24
Consensus LogP
3.12
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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