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CAS 1389313-41-0 4,4-Difluoro-1-methylcyclohexane-1-carboxylic acid molecular structure lightbox
CAS RN: 1389313-41-0

4,4-Difluoro-1-methylcyclohexane-1-carboxylic acid

  • Product code: SSC-049079
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1389313-41-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shanghai Inquiry
0.25g >95% 5 In Stock Shenzhen Inquiry
1g >95% 5 In Stock Shenzhen Inquiry

1389313-41-0 / 4,4-difluoro-1-methylcyclohexane-1-carboxylic acid

Standard CAS: 1389313-41-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1389313-41-0
Multi CAS
No
Molecular Formula
C8H12F2O2
Molecular Weight
178.180000
Exact Mass
178.080536
SMILES
CC1(CCC(CC1)(F)F)C(=O)O
InChI
InChI=1S/C8H12F2O2/c1-7(6(11)12)2-4-8(9,10)5-3-7/h2-5H2,1H3,(H,11,12)
InChIKey
BKYRECMZIBZSSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.88
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
39.16
TPSA
37.3

LogP / Solubility

WLOGP
2.29
MLOGP
2.01
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.67
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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)
-2.18

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)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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