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CAS 1412977-98-0 (R)-2-(pyrrolidin-2-yl)acetonitrile hydrochloride molecular structure lightbox
CAS RN: 1412977-98-0

(R)-2-(pyrrolidin-2-yl)acetonitrile hydrochloride

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260114 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1412977-98-0
  • Purity/Analytical Methods: >99.0%
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1412977-98-0 / 2-[(2R)-pyrrolidin-2-yl]acetonitrile;hydrochloride

Standard CAS: 1412977-98-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1412977-98-0
Multi CAS
No
Molecular Formula
C6H11ClN2
Molecular Weight
146.620000
Exact Mass
146.061076
SMILES
C1C[C@@H](NC1)CC#N.Cl
InChI
InChI=1S/C6H10N2.ClH/c7-4-3-6-2-1-5-8-6;/h6,8H,1-3,5H2;1H/t6-;/m1./s1
InChIKey
PDAACCSVWIKYDN-FYZOBXCZSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.5
TPSA
35.82

LogP / Solubility

WLOGP
1.07
MLOGP
0.94
XLogP3
1.07
Consensus LogP
1.03
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
Class (SILICOS-IT)
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)
-2.85

Drug-likeness / Medicinal Chemistry

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

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