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CAS 147406-22-2 1-(3,4-DIMETHOXYPHENYL)CYCLOBUTANECARBOXYLIC ACID molecular structure lightbox
CAS RN: 147406-22-2

1-(3,4-DIMETHOXYPHENYL)CYCLOBUTANECARBOXYLIC ACID

  • Product code: SSC-058095
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 4
  • 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 147406-22-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shenzhen Inquiry
0.25g >95% 5 In Stock Beijing Inquiry
1g >95% 5 In Stock Shenzhen Inquiry
5g >95% 5 In Stock Shanghai Inquiry

147406-22-2 / 1-(3,4-dimethoxyphenyl)cyclobutane-1-carboxylic acid

Standard CAS: 147406-22-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147406-22-2
Multi CAS
No
Molecular Formula
C13H16O4
Molecular Weight
236.260000
Exact Mass
236.104859
SMILES
COC1=C(C=C(C=C1)C2(CCC2)C(=O)O)OC
InChI
InChI=1S/C13H16O4/c1-16-10-5-4-9(8-11(10)17-2)13(12(14)15)6-3-7-13/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKey
DRZBWKSCHXEQIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.71
TPSA
55.76

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
2.2
Consensus LogP
2.12
Log S (ESOL)
-2.69
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-2.59

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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