CAS RN: 1199783-02-2
1H-Inden-1-one, 7-bromo-2,3-dihydro-5-hydroxy-
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1199783-02-2
- Purity/Analytical Methods: >99.0%
1199783-02-2 / 7-bromo-5-hydroxy-2,3-dihydroinden-1-one
7-Bromo-5-hydroxy-2,3-dihydro-1H-inden-1-one | 7-Bromo-5-hydroxy-1-indanone | 1H-Inden-1-one, 7-bromo-2,3-dihydro-5-hydroxy-
Basic Information
CAS
1199783-02-2
Multi CAS
No
Molecular Formula
C9H7BrO2
Molecular Weight
227.050000
Exact Mass
225.962940
SMILES
C1CC(=O)C2=C1C=C(C=C2Br)O
InChI
InChI=1S/C9H7BrO2/c10-7-4-6(11)3-5-1-2-8(12)9(5)7/h3-4,11H,1-2H2
InChIKey
ANKUGHCOBSLCDD-UHFFFAOYSA-N
Synonyms
7-Bromo-5-hydroxy-2,3-dihydro-1H-inden-1-one
7-Bromo-5-hydroxy-1-indanone
1H-Inden-1-one, 7-bromo-2,3-dihydro-5-hydroxy-
7-Bromo-2,3-dihydro-5-hydroxy-1H-inden-1-one
MFCD09908166
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.46
TPSA
37.3
LogP / Solubility
WLOGP
2.28
MLOGP
2.01
XLogP3
2
Consensus LogP
2.1
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-2.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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