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CAS 53369-76-9 2-[(DIMETHYLAMINO)METHYL]BENZONITRILE molecular structure lightbox
CAS RN: 53369-76-9

2-[(DIMETHYLAMINO)METHYL]BENZONITRILE

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Batchno.20260113 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS53369-76-9
  • Purity/Analytical Methods: >99.0%
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53369-76-9 / 2-[(dimethylamino)methyl]benzonitrile

Standard CAS: 53369-76-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53369-76-9
Multi CAS
Yes
Molecular Formula
C10H12N2
Molecular Weight
160.220000
Exact Mass
160.100048
InChI
InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3
InChIKey
LCBWEMRQKBKAEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
48.55
TPSA
27.03

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
1.7
Consensus LogP
1.58
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
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)
-2.55

Drug-likeness / Medicinal Chemistry

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

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