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CAS 7256-21-5 Pipecolyldithiocarbamic Acid Pipecolinium Salt molecular structure lightbox
CAS RN: 7256-21-5

Pipecolyldithiocarbamic Acid Pipecolinium Salt

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260319 1g / 5g / 25g / 100g Confirm by inquiry Shandong Inquiry
  • Product code: ICTP0687
  • Purity/Analytical Methods: >98.0%(T)
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7256-21-5 / 2-methylpiperidine;2-methylpiperidine-1-carbodithioic acid

Standard CAS: 7256-21-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
7256-21-5
Multi CAS
No
Molecular Formula
C13H26N2S2
Molecular Weight
274.500000
Exact Mass
274.153741
SMILES
CC1CCCCN1.CC1CCCCN1C(=S)S
InChI
InChI=1S/C7H13NS2.C6H13N/c1-6-4-2-3-5-8(6)7(9)10;1-6-4-2-3-5-7-6/h6H,2-5H2,1H3,(H,9,10);6-7H,2-5H2,1H3
InChIKey
HIZBYGUSYOUVAB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
H-bond acceptors
2
H-bond donors
2
Molar refractivity
82.92
TPSA
15.27

LogP / Solubility

WLOGP
3.22
MLOGP
2.85
XLogP3
3.22
Consensus LogP
3.1
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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