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CAS 1546-95-8 7H-Dodecafluoroheptanoic acid molecular structure lightbox
CAS RN: 1546-95-8

7H-Dodecafluoroheptanoic acid

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  • Product code: starshine_CAS1546-95-8
  • Purity/Analytical Methods: >99.0%
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1546-95-8 / 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoic acid

Standard CAS: 1546-95-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1546-95-8
Multi CAS
No
Molecular Formula
C7H2F12O2
Molecular Weight
346.070000
Exact Mass
345.986317
SMILES
C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H2F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1H,(H,20,21)
InChIKey
JZHDEEOTEUVLHR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.86
Rotatable bonds
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.37
TPSA
37.3

LogP / Solubility

WLOGP
3.51
MLOGP
3.11
XLogP3
4
Consensus LogP
3.54
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.54
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (97.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501

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