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CAS 90427-71-7 ProCH3, HCl Ethanone, 1-(2-pyrrolidinyl)-, (S)- (9CI) Hydrochloride molecular structure lightbox
CAS RN: 90427-71-7

ProCH3, HCl Ethanone, 1-(2-pyrrolidinyl)-, (S)- (9CI) Hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250303 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS90427-71-7
  • Purity/Analytical Methods: >99.0%
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90427-71-7 / 1-pyrrolidin-2-ylethanone;hydrochloride

Standard CAS: 90427-71-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
90427-71-7
Multi CAS
Yes
Molecular Formula
C6H12CLNO
Molecular Weight
149.620000
Exact Mass
149.060742
InChI
InChI=1S/C6H11NO.ClH/c1-5(8)6-3-2-4-7-6;/h6-7H,2-4H2,1H3;1H
InChIKey
VNSSFNJTIIFRGD-UHFFFAOYSA-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
38.95
TPSA
29.1

LogP / Solubility

WLOGP
0.75
MLOGP
0.65
XLogP3
0.75
Consensus LogP
0.72
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
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)
-3.1

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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