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CAS 7249-87-8 3-(PROPYLAMINO)PROPIONITRILE molecular structure lightbox
CAS RN: 7249-87-8

3-(PROPYLAMINO)PROPIONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260103 25g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS7249-87-8
  • Purity/Analytical Methods: >99.0%
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7249-87-8 / 3-(propylamino)propanenitrile

Standard CAS: 7249-87-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7249-87-8
Multi CAS
Yes
Molecular Formula
C6H12N2
Molecular Weight
112.170000
Exact Mass
112.100048
InChI
InChI=1S/C6H12N2/c1-2-5-8-6-3-4-7/h8H,2-3,5-6H2,1H3
InChIKey
MZQXEAUWIMFFCG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
33.39
TPSA
35.82

LogP / Solubility

WLOGP
0.9
MLOGP
0.78
XLogP3
0.4
Consensus LogP
0.69
Log S (ESOL)
-0.84
Class (ESOL)
Very soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
Class (SILICOS-IT)
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)
-2.77

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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