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CAS 595-37-9 2,2-Dimethylbutyric Acid molecular structure lightbox
CAS RN: 595-37-9

2,2-Dimethylbutyric Acid

  • Product code: SSC-167966
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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: 100g, 500g
  • 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 595-37-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g >97% 0 Out of Stock Shenzhen Inquiry
500g >97% 0 Out of Stock Hong Kong Inquiry

595-37-9 / 2,2-dimethylbutanoic acid

Standard CAS: 595-37-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
595-37-9
Multi CAS
Yes
Molecular Formula
C6H12O2
Molecular Weight
116.160000
Exact Mass
116.083730
InChI
InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey
VUAXHMVRKOTJKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
31.71
TPSA
37.3

LogP / Solubility

WLOGP
1.51
MLOGP
1.32
XLogP3
1.5
Consensus LogP
1.44
Log S (ESOL)
-1.38
Class (ESOL)
Soluble
Log S (Ali)
-1.6
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.91
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)
-2.36

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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