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CAS 18226-50-1 3-(DIMETHYLAMINO)-2-PHENYLACRYLONITRILE molecular structure lightbox
CAS RN: 18226-50-1

3-(DIMETHYLAMINO)-2-PHENYLACRYLONITRILE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250621 1g / 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS18226-50-1
  • Purity/Analytical Methods: >99.0%
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18226-50-1 / (Z)-3-(dimethylamino)-2-phenylprop-2-enenitrile

Standard CAS: 18226-50-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18226-50-1
Multi CAS
No
Molecular Formula
C11H12N2
Molecular Weight
172.230000
Exact Mass
172.100048
SMILES
CN(C)/C=C(\C#N)/C1=CC=CC=C1
InChI
InChI=1S/C11H12N2/c1-13(2)9-11(8-12)10-6-4-3-5-7-10/h3-7,9H,1-2H3/b11-9+
InChIKey
VDKZGONUAHUVJF-PKNBQFBNSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
53.72
TPSA
27.03

LogP / Solubility

WLOGP
2.11
MLOGP
1.86
XLogP3
2
Consensus LogP
1.99
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.77
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)
-2.27

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501

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