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CAS 202737-28-8 1-(2H-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid molecular structure lightbox
CAS RN: 202737-28-8

1-(2H-1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid

  • Product code: SSC-095439
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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
  • Available purity: ≥97%
  • 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 202737-28-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 1 In Stock Beijing Inquiry
0.25g ≥97% 1 In Stock Shenzhen Inquiry
1g ≥97% 1 In Stock Hong Kong Inquiry

202737-28-8 / 1-(1,3-benzodioxol-5-yl)cyclobutane-1-carboxylic acid

Standard CAS: 202737-28-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
202737-28-8
Multi CAS
No
Molecular Formula
C12H12O4
Molecular Weight
220.220000
Exact Mass
220.073559
SMILES
C1CC(C1)(C2=CC3=C(C=C2)OCO3)C(=O)O
InChI
InChI=1S/C12H12O4/c13-11(14)12(4-1-5-12)8-2-3-9-10(6-8)16-7-15-9/h2-3,6H,1,4-5,7H2,(H,13,14)
InChIKey
HMFWQYJNPXGQTK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.73
TPSA
55.76

LogP / Solubility

WLOGP
1.92
MLOGP
1.69
XLogP3
2.1
Consensus LogP
1.9
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately 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)
-2.7

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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