CAS RN: 64891-77-6
BROMOACETIC-2-13C ACID
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS64891-77-6
- Purity/Analytical Methods: >99.0%
64891-77-6 / 2-bromoacetic acid
Basic Information
CAS
64891-77-6
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
InChIKey
KDPAWGWELVVRCH-OUBTZVSYSA-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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