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CAS 79689-41-1 Benzonitrile, 2-aMino-5-ethyl- molecular structure lightbox
CAS RN: 79689-41-1

Benzonitrile, 2-aMino-5-ethyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250823 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS79689-41-1
  • Purity/Analytical Methods: >99.0%
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79689-41-1 / 2-amino-5-ethylbenzonitrile

Standard CAS: 79689-41-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
79689-41-1
Multi CAS
No
Molecular Formula
C9H10N2
Molecular Weight
146.190000
Exact Mass
146.084398
InChI
InChI=1S/C9H10N2/c1-2-7-3-4-9(11)8(5-7)6-10/h3-5H,2,11H2,1H3
InChIKey
XMRIHDJOLPUODW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.95
TPSA
49.81

LogP / Solubility

WLOGP
1.7
MLOGP
1.49
XLogP3
2.3
Consensus LogP
1.83
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.14
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)
-2.4

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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