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CAS 1354018-48-6 4-((R)-Pyrrolidin-3-ylaMinoMethyl)-benzonitrile hydrochloride molecular structure lightbox
CAS RN: 1354018-48-6

4-((R)-Pyrrolidin-3-ylaMinoMethyl)-benzonitrile hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260528 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1354018-48-6
  • Purity/Analytical Methods: >99.0%
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1354018-48-6 / 4-[[[(3R)-pyrrolidin-3-yl]amino]methyl]benzonitrile;hydrochloride

Standard CAS: 1354018-48-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354018-48-6
Multi CAS
No
Molecular Formula
C12H16ClN3
Molecular Weight
237.730000
Exact Mass
237.103275
SMILES
C1CNC[C@@H]1NCC2=CC=C(C=C2)C#N.Cl
InChI
InChI=1S/C12H15N3.ClH/c13-7-10-1-3-11(4-2-10)8-15-12-5-6-14-9-12;/h1-4,12,14-15H,5-6,8-9H2;1H/t12-;/m1./s1
InChIKey
HUUSNXGBTBKCSU-UTONKHPSSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
66.52
TPSA
47.85

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.43
Consensus LogP
1.37
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.75
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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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