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CAS 58096-27-8 [1S-(1alpha,2beta,3alpha,5alpha)]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid molecular structure lightbox
CAS RN: 58096-27-8

[1S-(1alpha,2beta,3alpha,5alpha)]-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid

  • Product code: SSC-166302
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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 58096-27-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 3 In Stock Shenzhen Inquiry
0.25g ≥95% 2 In Stock Beijing Inquiry
1g ≥95% 2 In Stock Shenzhen Inquiry
5g ≥95% 1 In Stock Hong Kong Inquiry

58096-27-8 / (1S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid

Standard CAS: 58096-27-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58096-27-8
Multi CAS
Yes
Molecular Formula
C11H18O2
Molecular Weight
182.260000
Exact Mass
182.130680
InChI
InChI=1S/C11H18O2/c1-6-8(10(12)13)4-7-5-9(6)11(7,2)3/h6-9H,4-5H2,1-3H3,(H,12,13)/t6-,7+,8+,9+/m1/s1
InChIKey
YCJJWXPLEWSYFQ-XGEHTFHBSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.28
TPSA
37.3

LogP / Solubility

WLOGP
2.39
MLOGP
2.1
XLogP3
2.7
Consensus LogP
2.4
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.78
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
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)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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