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CAS 37399-09-0 TRICYCLO[3.2.1.0(2,4)]OCTANE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 37399-09-0

TRICYCLO[3.2.1.0(2,4)]OCTANE-3-CARBOXYLIC ACID

  • Product code: SSC-144691
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 37399-09-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

37399-09-0 / tricyclo[3.2.1.02,4]octane-3-carboxylic acid

Standard CAS: 37399-09-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
37399-09-0
Multi CAS
Yes
Molecular Formula
C9H12O2
Molecular Weight
152.190000
Exact Mass
152.083730
InChI
InChI=1S/C9H12O2/c10-9(11)8-6-4-1-2-5(3-4)7(6)8/h4-8H,1-3H2,(H,10,11)/t4-,5+,6+,7-,8?
InChIKey
VKCZTBCHTNDVEK-MLVOBBTPSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.89
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.94
TPSA
37.3

LogP / Solubility

WLOGP
1.36
MLOGP
1.19
XLogP3
1.7
Consensus LogP
1.42
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
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)
-2.68

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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