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CAS 13094-51-4 BROMOACETIC ANHYDRIDE molecular structure lightbox
CAS RN: 13094-51-4

BROMOACETIC ANHYDRIDE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260215 100mg / 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS13094-51-4
  • Purity/Analytical Methods: >99.0%
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13094-51-4 / (2-bromoacetyl) 2-bromoacetate

Standard CAS: 13094-51-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13094-51-4
Multi CAS
No
Molecular Formula
C4H4Br2O3
Molecular Weight
259.880000
Exact Mass
259.850670
SMILES
C(C(=O)OC(=O)CBr)Br
InChI
InChI=1S/C4H4Br2O3/c5-1-3(7)9-4(8)2-6/h1-2H2
InChIKey
FUKOTTQGWQVMQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
38.69
TPSA
43.37

LogP / Solubility

WLOGP
0.85
MLOGP
0.75
XLogP3
1.5
Consensus LogP
1.03
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-3.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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