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CAS 161718-81-6 4-(2-Methylpropoxy)-1,3-benzenedicarbonitrile molecular structure lightbox
CAS RN: 161718-81-6

4-(2-Methylpropoxy)-1,3-benzenedicarbonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260506 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS161718-81-6
  • Purity/Analytical Methods: >99.0%
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161718-81-6 / 4-(2-methylpropoxy)benzene-1,3-dicarbonitrile

Standard CAS: 161718-81-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
161718-81-6
Multi CAS
No
Molecular Formula
C12H12N2O
Molecular Weight
200.240000
Exact Mass
200.094963
SMILES
CC(C)COC1=C(C=C(C=C1)C#N)C#N
InChI
InChI=1S/C12H12N2O/c1-9(2)8-15-12-4-3-10(6-13)5-11(12)7-14/h3-5,9H,8H2,1-2H3
InChIKey
CTQZRQNRVCZKOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
56.21
TPSA
56.81

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.7
Consensus LogP
2.44
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.98
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly 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)
-2.19

Drug-likeness / Medicinal Chemistry

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

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