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CAS 3057-91-8 spiro[3.3]heptane-2,6-dicarboxylic acid molecular structure lightbox
CAS RN: 3057-91-8

spiro[3.3]heptane-2,6-dicarboxylic acid

  • Product code: SSC-135264
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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: 1g
  • Available purity: ＞97%
  • 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 3057-91-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

3057-91-8 / spiro[3.3]heptane-2,6-dicarboxylic acid

Standard CAS: 3057-91-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3057-91-8
Multi CAS
Yes
Molecular Formula
C9H12O4
Molecular Weight
184.190000
Exact Mass
184.073559
InChI
InChI=1S/C9H12O4/c10-7(11)5-1-9(2-5)3-6(4-9)8(12)13/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKey
JQZAKMJZYGPUFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.78
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
43.15
TPSA
74.6

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
0.4
Consensus LogP
0.73
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.76
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)
-3.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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