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CAS 175135-47-4 2-(4-[(4-METHOXYBENZYL)OXY]PHENYL)ACETONITRILE molecular structure lightbox
CAS RN: 175135-47-4

2-(4-[(4-METHOXYBENZYL)OXY]PHENYL)ACETONITRILE

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6 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250718 10mg / 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250910 100mg In stock Wuhan Inquiry
Batchno.20250127 1g In stock Tianjin Inquiry
Batchno.20260307 250mg Out of stock Inquiry
Batchno.20250517 25mg Out of stock Inquiry
Batchno.20250925 5g Out of stock Inquiry
  • Product code: starshine_CAS175135-47-4
  • Purity/Analytical Methods: >99.0%
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175135-47-4 / 2-[4-[(4-methoxyphenyl)methoxy]phenyl]acetonitrile

Standard CAS: 175135-47-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
175135-47-4
Multi CAS
No
Molecular Formula
C16H15NO2
Molecular Weight
253.290000
Exact Mass
253.110279
SMILES
COC1=CC=C(C=C1)COC2=CC=C(C=C2)CC#N
InChI
InChI=1S/C16H15NO2/c1-18-15-6-4-14(5-7-15)12-19-16-8-2-13(3-9-16)10-11-17/h2-9H,10,12H2,1H3
InChIKey
QJEJLARVLKHYFW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
73.09
TPSA
42.25

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
3
Consensus LogP
3.1
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.89

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

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