CAS RN: 188853-09-0
9-HYDROXYFLUORENE-9-CARBOXYLIC ACID
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS188853-09-0
- Purity/Analytical Methods: >99.0%
188853-09-0 / 9-hydroxyfluorene-9-carboxylic acid
Basic Information
CAS
188853-09-0
Multi CAS
No
Molecular Formula
C14H10O3
Molecular Weight
226.230000
Exact Mass
226.062994
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3C2(C(=O)O)O
InChI
InChI=1S/C14H10O3/c15-13(16)14(17)11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,17H,(H,15,16)
InChIKey
GXAMYUGOODKVRM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.51
TPSA
57.53
LogP / Solubility
WLOGP
1.99
MLOGP
1.75
XLogP3
2
Consensus LogP
1.91
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.9
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
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)
Environmental Hazard
GHS Hazard Statements
H411: Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
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