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CAS 1536988-56-3 4,4-difluoro-2,2-dimethylbutanoic acid molecular structure lightbox
CAS RN: 1536988-56-3

4,4-difluoro-2,2-dimethylbutanoic acid

  • Product code: SSC-063095
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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: 0.25g
  • 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 1536988-56-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1536988-56-3 / 4,4-difluoro-2,2-dimethylbutanoic acid

Standard CAS: 1536988-56-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1536988-56-3
Multi CAS
No
Molecular Formula
C6H10F2O2
Molecular Weight
152.140000
Exact Mass
152.064886
SMILES
CC(C)(CC(F)F)C(=O)O
InChI
InChI=1S/C6H10F2O2/c1-6(2,5(9)10)3-4(7)8/h4H,3H2,1-2H3,(H,9,10)
InChIKey
CXEPIJBZFSIYOY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
32.04
TPSA
37.3

LogP / Solubility

WLOGP
1.75
MLOGP
1.54
XLogP3
1.9
Consensus LogP
1.73
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.4

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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