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CAS 2361643-61-8 2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid hydrochloride molecular structure lightbox
CAS RN: 2361643-61-8

2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid hydrochloride

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250201 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2361643-61-8
  • Purity/Analytical Methods: >99.0%
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2361643-61-8 / 2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;hydrochloride

Standard CAS: 2361643-61-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2361643-61-8
Multi CAS
No
Molecular Formula
C9H12ClN3O2
Molecular Weight
229.660000
Exact Mass
229.061804
SMILES
C1CCN(C1)C2=NC=CC(=N2)C(=O)O.Cl
InChI
InChI=1S/C9H11N3O2.ClH/c13-8(14)7-3-4-10-9(11-7)12-5-1-2-6-12;/h3-4H,1-2,5-6H2,(H,13,14);1H
InChIKey
GGIIQDNTBSZNPX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
57.69
TPSA
66.32

LogP / Solubility

WLOGP
1.2
MLOGP
1.06
XLogP3
1.2
Consensus LogP
1.15
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
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)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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