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CAS 885270-63-3 4-(4-CYANO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 885270-63-3

4-(4-CYANO-PHENYL)-PYRROLIDINE-3-CARBOXYLIC ACID METHYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250323 50mg / 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS885270-63-3
  • Purity/Analytical Methods: >99.0%
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885270-63-3 / methyl (3R,4S)-4-(4-cyanophenyl)pyrrolidine-3-carboxylate

Standard CAS: 885270-63-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
885270-63-3
Multi CAS
Yes
Molecular Formula
C13H14N2O2
Molecular Weight
230.260000
Exact Mass
230.105528
InChI
InChI=1S/C13H14N2O2/c1-17-13(16)12-8-15-7-11(12)10-4-2-9(6-14)3-5-10/h2-5,11-12,15H,7-8H2,1H3
InChIKey
ZDBJRAVHOPFWTB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.27
TPSA
62.12

LogP / Solubility

WLOGP
1.03
MLOGP
0.91
XLogP3
0.9
Consensus LogP
0.95
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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