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CAS 13031-41-9 4-cyanophenyl acetate molecular structure lightbox
CAS RN: 13031-41-9

4-cyanophenyl acetate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250123 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS13031-41-9
  • Purity/Analytical Methods: >99.0%
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13031-41-9 / (4-cyanophenyl) acetate

Standard CAS: 13031-41-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13031-41-9
Multi CAS
No
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
SMILES
CC(=O)OC1=CC=C(C=C1)C#N
InChI
InChI=1S/C9H7NO2/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-5H,1H3
InChIKey
CJGXWABHYYJNJH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
42.47
TPSA
50.09

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
0.8
Consensus LogP
1.19
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-2.65

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)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501

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