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CAS 85407-65-4 Bicyclo[2.1.1]hexane-1,4-dicarboxylicacid molecular structure lightbox
CAS RN: 85407-65-4

Bicyclo[2.1.1]hexane-1,4-dicarboxylicacid

  • Product code: SSC-193772
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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: 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 85407-65-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Hong Kong Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 0 Out of Stock Beijing Inquiry

85407-65-4 / bicyclo[2.1.1]hexane-1,4-dicarboxylic acid

Standard CAS: 85407-65-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85407-65-4
Multi CAS
No
Molecular Formula
C8H10O4
Molecular Weight
170.160000
Exact Mass
170.057909
InChI
InChI=1S/C8H10O4/c9-5(10)7-1-2-8(3-7,4-7)6(11)12/h1-4H2,(H,9,10)(H,11,12)
InChIKey
PIFLRCNRXDHGOK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.61
TPSA
74.6

LogP / Solubility

WLOGP
0.72
MLOGP
0.63
XLogP3
-0.1
Consensus LogP
0.42
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.6
Class (SILICOS-IT)
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)
-3.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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