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CAS 39546-32-2 Isonipecotamide molecular structure lightbox
CAS RN: 39546-32-2

Isonipecotamide

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251122 1ml In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251209 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Hebei, Shandong Inquiry
  • Product code: ICTI0255
  • Purity/Analytical Methods: >98.0%(GC)
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39546-32-2 / piperidine-4-carboxamide

Standard CAS: 39546-32-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
39546-32-2
Multi CAS
Yes
Molecular Formula
C6H12N2O
Molecular Weight
128.170000
Exact Mass
128.094963
InChI
InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9)
InChIKey
DPBWFNDFMCCGGJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
34.79
TPSA
55.12

LogP / Solubility

WLOGP
-0.53
MLOGP
-0.47
XLogP3
-1.4
Consensus LogP
-0.8
Log S (ESOL)
-0.24
Class (ESOL)
Very soluble
Log S (Ali)
-0.23
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.17
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.88

Drug-likeness / Medicinal Chemistry

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

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