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CAS 1163729-47-2 4-Hydroxy-4-(trifluoroMethyl)cyclohexanecarboxylic acid molecular structure lightbox
CAS RN: 1163729-47-2

4-Hydroxy-4-(trifluoroMethyl)cyclohexanecarboxylic acid

  • Product code: SSC-016433
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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: ≥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 1163729-47-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1163729-47-2 / 4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid | DTXSID70720960 | RefChem:293280

Standard CAS: 1163729-47-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1163729-47-2
Multi CAS
No
Molecular Formula
C8H11F3O3
Molecular Weight
212.170000
Exact Mass
212.066029
SMILES
C1CC(CCC1C(=O)O)(C(F)(F)F)O
InChI
InChI=1S/C8H11F3O3/c9-8(10,11)7(14)3-1-5(2-4-7)6(12)13/h5,14H,1-4H2,(H,12,13)
InChIKey
FIUBKGKIMNZJSO-UHFFFAOYSA-N
Synonyms
4-hydroxy-4-(trifluoromethyl)cyclohexane-1-carboxylic acid DTXSID70720960 RefChem:293280 DTXCID10671705 889-871-3

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.6
TPSA
57.53

LogP / Solubility

WLOGP
1.55
MLOGP
1.37
XLogP3
1.3
Consensus LogP
1.41
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.42
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
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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