CAS RN: 18181-80-1
Bromopropylate solution, 10μg/ml,u=2%
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251219 | 1ml | In stock | Inquiry |
- Product code: LINB803024
18181-80-1 / propan-2-yl 2,2-bis(4-bromophenyl)-2-hydroxyacetate
Basic Information
CAS
18181-80-1
Multi CAS
No
Molecular Formula
C17H16Br2O3
Molecular Weight
428.100000
Exact Mass
427.944570
SMILES
CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O
InChI
InChI=1S/C17H16Br2O3/c1-11(2)22-16(20)17(21,12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-11,21H,1-2H3
InChIKey
FOANIXZHAMJWOI-UHFFFAOYSA-N
Physical Properties
Melting Point
77 °C
Density
1.49 g/cu cm at 20 °C
Physical Description
Solid; [Merck Index] White solid; [HSDB] Colorless solid
Appearance
White crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.51
TPSA
46.53
LogP / Solubility
WLOGP
4.4
MLOGP
3.9
XLogP3
4.8
Consensus LogP
4.37
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.21
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (61.8%): Causes skin irritation [Warning Skin corrosion/irritation]
H400 (38.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (38.2%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501
