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CAS 23181-80-8 7-aminoheptanenitrile molecular structure lightbox
CAS RN: 23181-80-8

7-aminoheptanenitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250309 10g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS23181-80-8
  • Purity/Analytical Methods: >99.0%
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23181-80-8 / 7-aminoheptanenitrile

Standard CAS: 23181-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
23181-80-8
Multi CAS
No
Molecular Formula
C7H14N2
Molecular Weight
126.200000
Exact Mass
126.115698
SMILES
C(CCCN)CCC#N
InChI
InChI=1S/C7H14N2/c8-6-4-2-1-3-5-7-9/h1-6,8H2
InChIKey
BWOPSPUFLXTNEX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
37.75
TPSA
49.81

LogP / Solubility

WLOGP
1.42
MLOGP
1.24
XLogP3
0.6
Consensus LogP
1.09
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.26
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)
-2.48

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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