CAS RN: 812-87-3
7H-DODECAFLUOROHEPTANEALDEHYDE HYDRATE
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS812-87-3
- Purity/Analytical Methods: >99.0%
812-87-3 / 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptane-1,1-diol
Basic Information
CAS
812-87-3
Multi CAS
Yes
Molecular Formula
C7F12H4O2
Molecular Weight
348.090000
Exact Mass
348.001967
InChI
InChI=1S/C7H4F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1-2,20-21H
InChIKey
CTPJWMXVKNDLCK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Fraction Csp3
1
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
38.96
TPSA
40.46
LogP / Solubility
WLOGP
2.74
MLOGP
2.43
XLogP3
3.2
Consensus LogP
2.79
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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)
-2.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
