CAS RN: 1213768-48-9
(7-Bromo-9,9-dimethyl-9H-fluoren-2-yl)boronic Acid (contains varying amounts of Anhydride)
Product Availability
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5 package records2 with current stock2 grade groups
- Product code: ICTB5773
1213768-48-9 / (7-bromo-9,9-dimethylfluoren-2-yl)boronic acid
Basic Information
CAS
1213768-48-9
Multi CAS
No
Molecular Formula
C15H14BBrO2
Molecular Weight
316.990000
Exact Mass
316.027020
SMILES
B(C1=CC2=C(C=C1)C3=C(C2(C)C)C=C(C=C3)Br)(O)O
InChI
InChI=1S/C15H14BBrO2/c1-15(2)13-7-9(16(18)19)3-5-11(13)12-6-4-10(17)8-14(12)15/h3-8,18-19H,1-2H3
InChIKey
CYZUULREWZKGJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
81.53
TPSA
40.46
LogP / Solubility
WLOGP
2.44
MLOGP
2.16
XLogP3
2.44
Consensus LogP
2.35
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.92
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.92
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
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]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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