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CAS 123088-07-3 tert-butyl 2-(2-bromophenyl)acetate molecular structure lightbox
CAS RN: 123088-07-3

tert-butyl 2-(2-bromophenyl)acetate

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  • Product code: starshine_CAS123088-07-3
  • Purity/Analytical Methods: >99.0%
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123088-07-3 / tert-butyl 2-(2-bromophenyl)acetate

Standard CAS: 123088-07-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
123088-07-3
Multi CAS
No
Molecular Formula
C12H15BrO2
Molecular Weight
271.150000
Exact Mass
270.025540
SMILES
CC(C)(C)OC(=O)CC1=CC=CC=C1Br
InChI
InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)8-9-6-4-5-7-10(9)13/h4-7H,8H2,1-3H3
InChIKey
VKDZRXIUBHUXLJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
63.69
TPSA
26.3

LogP / Solubility

WLOGP
3.33
MLOGP
2.94
XLogP3
3.4
Consensus LogP
3.22
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly 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)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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