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CAS 1113-59-3 3-Bromopyruvic Acid molecular structure lightbox
CAS RN: 1113-59-3

3-Bromopyruvic Acid

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  • Product code: ICTB1153
  • Purity/Analytical Methods: >98.0%(T)
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1113-59-3 / 3-bromo-2-oxopropanoic acid

bromopyruvic acid | 3-bromopyruvic acid | 3-bromo-2-oxopropanoic acid

Standard CAS: 1113-59-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1113-59-3
Multi CAS
Yes
Molecular Formula
C3H3BrO3
Molecular Weight
166.960000
Exact Mass
165.926560
SMILES
C(C(=O)C(=O)O)Br
InChI
InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
InChIKey
PRRZDZJYSJLDBS-UHFFFAOYSA-N
Synonyms
bromopyruvic acid 3-bromopyruvic acid 3-bromo-2-oxopropanoic acid bromopyruvate 3-Bromo-2-oxopropionic acid

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
26.44
TPSA
54.37

LogP / Solubility

WLOGP
0.03
MLOGP
0.03
XLogP3
0.5
Consensus LogP
0.19
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.95
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.01
Class (SILICOS-IT)
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)
-3.71

Drug-likeness / Medicinal Chemistry

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