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CAS 152775-45-6 3 5-DIMETHYL-4-METHOXYBENZONITRILE 97 molecular structure lightbox
CAS RN: 152775-45-6

3 5-DIMETHYL-4-METHOXYBENZONITRILE 97

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250408 1g In stock Inquiry
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  • Product code: starshine_CAS152775-45-6
  • Purity/Analytical Methods: >99.0%
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152775-45-6 / 4-methoxy-3,5-dimethylbenzonitrile

Standard CAS: 152775-45-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
152775-45-6
Multi CAS
No
Molecular Formula
C10H11NO
Molecular Weight
161.200000
Exact Mass
161.084064
SMILES
CC1=CC(=CC(=C1OC)C)C#N
InChI
InChI=1S/C10H11NO/c1-7-4-9(6-11)5-8(2)10(7)12-3/h4-5H,1-3H3
InChIKey
LOWLIBHYJIAZTN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
47.18
TPSA
33.02

LogP / Solubility

WLOGP
2.18
MLOGP
1.92
XLogP3
2.3
Consensus LogP
2.13
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.64
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)
-2.15

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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