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CAS 1394138-49-8 3′-(chloromethyl)-2,6-dimethyl-4-(3-(methylsulfonyl)propoxy)-1,1′-biphenyl molecular structure lightbox
CAS RN: 1394138-49-8

3′-(chloromethyl)-2,6-dimethyl-4-(3-(methylsulfonyl)propoxy)-1,1′-biphenyl

  • Product code: SSC-050048
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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, 0.25g, 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 1394138-49-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Beijing Inquiry
5g ≥95% 3 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1394138-49-8 / 2-[3-(chloromethyl)phenyl]-1,3-dimethyl-5-(3-methylsulfonylpropoxy)benzene

Standard CAS: 1394138-49-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394138-49-8
Multi CAS
No
Molecular Formula
C19H23ClO3S
Molecular Weight
366.900000
Exact Mass
366.105644
SMILES
CC1=CC(=CC(=C1C2=CC=CC(=C2)CCl)C)OCCCS(=O)(=O)C
InChI
InChI=1S/C19H23ClO3S/c1-14-10-18(23-8-5-9-24(3,21)22)11-15(2)19(14)17-7-4-6-16(12-17)13-20/h4,6-7,10-12H,5,8-9,13H2,1-3H3
InChIKey
BTQUEFMXWXKWOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.37
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
100.73
TPSA
43.37

LogP / Solubility

WLOGP
4.52
MLOGP
4
XLogP3
4.4
Consensus LogP
4.31
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.64
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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