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CAS 52805-37-5 3-(Benzyloxy)-4-Methoxybenzonitrile molecular structure lightbox
CAS RN: 52805-37-5

3-(Benzyloxy)-4-Methoxybenzonitrile

  • Product code: SSC-159948
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 5g, 25g, 0.1g, 10g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 52805-37-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 5 In Stock Hong Kong Inquiry
1g >97% 5 In Stock Hong Kong Inquiry
5g >97% 5 In Stock Beijing Inquiry
25g >97% 5 In Stock Shanghai Inquiry
0.1g >97% 1 In Stock Shenzhen Inquiry
10g >97% 0 Out of Stock Hong Kong Inquiry

52805-37-5 / 4-methoxy-3-phenylmethoxybenzonitrile

Standard CAS: 52805-37-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52805-37-5
Multi CAS
Yes
Molecular Formula
C15H13NO2
Molecular Weight
239.270000
Exact Mass
239.094629
InChI
InChI=1S/C15H13NO2/c1-17-14-8-7-13(10-16)9-15(14)18-11-12-5-3-2-4-6-12/h2-9H,11H2,1H3
InChIKey
DTALPOKFNPTJSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
68.48
TPSA
42.25

LogP / Solubility

WLOGP
3.15
MLOGP
2.77
XLogP3
3.1
Consensus LogP
3.01
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.79
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.95

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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