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CAS 55490-85-2 3-(HEXYLAMINO)PROPIONITRILE molecular structure lightbox
CAS RN: 55490-85-2

3-(HEXYLAMINO)PROPIONITRILE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250502 1g / 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS55490-85-2
  • Purity/Analytical Methods: >99.0%
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55490-85-2 / 3-(hexylamino)propanenitrile

Standard CAS: 55490-85-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
55490-85-2
Multi CAS
Yes
Molecular Formula
C9H18N2
Molecular Weight
154.250000
Exact Mass
154.146999
InChI
InChI=1S/C9H18N2/c1-2-3-4-5-8-11-9-6-7-10/h11H,2-6,8-9H2,1H3
InChIKey
IBFRLHYBIOCBTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
7
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.24
TPSA
35.82

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
1.8
Consensus LogP
1.9
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-2.32
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly 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)
-2.19

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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