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CAS 194602-27-2 DIFENYL[(S)-PYRROLIDINE-3-YL]ACETONITRILHYDROBROMIDE molecular structure lightbox
CAS RN: 194602-27-2

DIFENYL[(S)-PYRROLIDINE-3-YL]ACETONITRILHYDROBROMIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260512 250mg / 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS194602-27-2
  • Purity/Analytical Methods: >99.0%
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194602-27-2 / 2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetonitrile;hydrobromide

Standard CAS: 194602-27-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
194602-27-2
Multi CAS
No
Molecular Formula
C18H19BrN2
Molecular Weight
343.300000
Exact Mass
342.073160
SMILES
C1CNC[C@@H]1C(C#N)(C2=CC=CC=C2)C3=CC=CC=C3.Br
InChI
InChI=1S/C18H18N2.BrH/c19-14-18(17-11-12-20-13-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16;/h1-10,17,20H,11-13H2;1H/t17-;/m1./s1
InChIKey
LJVBBQWRRWKVJD-UNTBIKODSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
90.58
TPSA
35.82

LogP / Solubility

WLOGP
3.68
MLOGP
3.26
XLogP3
3.68
Consensus LogP
3.54
Log S (ESOL)
-4.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
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
No
Log Kp (skin permeation)
-2.2

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H302: Harmful if swallowed [Warning Acute toxicity, oral] H317: May cause an allergic skin reaction [Warning Sensitization, Skin] H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P391, and P501

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