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CAS 702-03-4 3-(CYCLOHEXYLAMINO)PROPIONITRILE molecular structure lightbox
CAS RN: 702-03-4

3-(CYCLOHEXYLAMINO)PROPIONITRILE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250317 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS702-03-4
  • Purity/Analytical Methods: >99.0%
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702-03-4 / 3-(cyclohexylamino)propanenitrile

Standard CAS: 702-03-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
702-03-4
Multi CAS
Yes
Molecular Formula
C9H16N2
Molecular Weight
152.240000
Exact Mass
152.131349
InChI
InChI=1S/C9H16N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-6,8H2
InChIKey
OLUJYRYCQHJDKJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
45.11
TPSA
35.82

LogP / Solubility

WLOGP
1.82
MLOGP
1.6
XLogP3
1.8
Consensus LogP
1.74
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
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)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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