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CAS 14341-48-1 BROMOACETIC ACID-D3 molecular structure lightbox
CAS RN: 14341-48-1

BROMOACETIC ACID-D3

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Batchno.20260701 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS14341-48-1
  • Purity/Analytical Methods: >99.0%
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14341-48-1 / deuterio 2-bromo-2,2-dideuterioacetate

Standard CAS: 14341-48-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14341-48-1
Multi CAS
No
Molecular Formula
C2H3BrO2
Molecular Weight
141.970000
Exact Mass
140.950470
SMILES
[2H]C([2H])(C(=O)O[2H])Br
InChI
InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)/i1D2/hD
InChIKey
KDPAWGWELVVRCH-RIAYTAFFSA-N

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

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant Environmental Hazard
Signal
Danger
GHS Hazard Statements
H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P262, P264, P270, P271, P272, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P333+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, and P501

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