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CAS 1213790-87-4 3-Chloro-5-[(4-Methoxybenzyl)oxy]benzonitrile molecular structure lightbox
CAS RN: 1213790-87-4

3-Chloro-5-[(4-Methoxybenzyl)oxy]benzonitrile

  • Product code: SSC-023490
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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: 1g, 5g, 0.1g, 0.25g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • 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 1213790-87-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 5 In Stock Shanghai Inquiry
5g >97% 5 In Stock Shenzhen Inquiry
0.1g >97% 0 Out of Stock Hong Kong Inquiry
0.25g >97% 0 Out of Stock Beijing Inquiry

1213790-87-4 / 3-chloro-5-[(4-methoxyphenyl)methoxy]benzonitrile

Standard CAS: 1213790-87-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213790-87-4
Multi CAS
No
Molecular Formula
C15H12ClNO2
Molecular Weight
273.710000
Exact Mass
273.055656
SMILES
COC1=CC=C(C=C1)COC2=CC(=CC(=C2)C#N)Cl
InChI
InChI=1S/C15H12ClNO2/c1-18-14-4-2-11(3-5-14)10-19-15-7-12(9-17)6-13(16)8-15/h2-8H,10H2,1H3
InChIKey
GIOWFZJLEKWQFV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
73.49
TPSA
42.25

LogP / Solubility

WLOGP
3.8
MLOGP
3.35
XLogP3
3.7
Consensus LogP
3.62
Log S (ESOL)
-4.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

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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