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CAS 52730-40-2 (1R,2S,3S,4S,6R)-rel-5-Oxotricyclo[2.2.1.02,6]heptane-3-carboxylic Acid molecular structure lightbox
CAS RN: 52730-40-2

(1R,2S,3S,4S,6R)-rel-5-Oxotricyclo[2.2.1.02,6]heptane-3-carboxylic Acid

  • Product code: SSC-159858
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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, 10g, 25g, 1000g
  • Available purity: ≥95%
  • Inventory rows with stock: 12
  • 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 52730-40-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g -- 5 In Stock Hong Kong Inquiry
0.1g ≥95% 5 In Stock Hong Kong Inquiry
0.25g -- 5 In Stock Beijing Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
1g -- 5 In Stock Hong Kong Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
5g -- 5 In Stock Hong Kong Inquiry
5g ≥95% 5 In Stock Shenzhen Inquiry
10g -- 3 In Stock Shenzhen Inquiry
10g ≥95% 3 In Stock Shanghai Inquiry
25g -- 3 In Stock Shanghai Inquiry
25g ≥95% 3 In Stock Shanghai Inquiry
1000g -- 0 Out of Stock Shenzhen Inquiry

52730-40-2 / 5-oxotricyclo[2.2.1.02,6]heptane-3-carboxylic acid

Standard CAS: 52730-40-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
52730-40-2
Multi CAS
Yes
Molecular Formula
C8H8O3
Molecular Weight
152.150000
Exact Mass
152.047344
InChI
InChI=1S/C8H8O3/c9-7-3-1-2-4(5(2)7)6(3)8(10)11/h2-6H,1H2,(H,10,11)/t2-,3+,4-,5-,6-/m1/s1
InChIKey
YUOZAHBGIJALKD-AIECOIEWSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.71
TPSA
54.37

LogP / Solubility

WLOGP
0.15
MLOGP
0.13
XLogP3
-0.3
Consensus LogP
-0.01
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.9
Class (SILICOS-IT)
Very 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)
-3.54

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5

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