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CAS 52947-00-9 BROMOACETIC-13C2 ACID molecular structure lightbox
CAS RN: 52947-00-9

BROMOACETIC-13C2 ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251227 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS52947-00-9
  • Purity/Analytical Methods: >99.0%
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52947-00-9 / 2-bromoacetic acid

Standard CAS: 52947-00-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
52947-00-9
Multi CAS
Yes
Molecular Formula
C2H3BRO2
Molecular Weight
138.950000
Exact Mass
137.931640
InChI
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/i1+1,2+1
InChIKey
KDPAWGWELVVRCH-ZDOIIHCHSA-N

Physical Properties

Melting Point
50 °C
Boiling Point
208 °C
Density
Density: 1.9335 at 50 °C
Physical Description
Bromoacetic acid appears as colorless crystals. Melting point 51 °C. Density 1.93 g / cm3. Corrosive to metals and tissue. Poisonous by ingestion. Used to cause drop of citrus fruit in harvesting. Aqueous solution. Hygroscopic solid; [Merck Index] Colorless deliquescent solid; [CAMEO] Colorless hygroscopic crystals
Appearance
Hexagonal or rhomboidal hygroscopic crystals Colorless, deliquescent crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
21.43
TPSA
37.3

LogP / Solubility

WLOGP
0.47
MLOGP
0.4
XLogP3
0.4
Consensus LogP
0.42
Log S (ESOL)
-0.93
Class (ESOL)
Very soluble
Log S (Ali)
-1.04
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.07
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)
-3.24

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

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