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CAS 163886-16-6 METHYL BROMOACETATE-2,2-D2 molecular structure lightbox
CAS RN: 163886-16-6

METHYL BROMOACETATE-2,2-D2

  • Product code: SSC-071490
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 163886-16-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

163886-16-6 / methyl 2-bromo-2,2-dideuterioacetate

Standard CAS: 163886-16-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
163886-16-6
Multi CAS
No
Molecular Formula
C3H5BrO2
Molecular Weight
154.990000
Exact Mass
153.959850
SMILES
[2H]C([2H])(C(=O)OC)Br
InChI
InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3/i2D2
InChIKey
YDCHPLOFQATIDS-CBTSVUPCSA-N

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
25.81
TPSA
26.3

LogP / Solubility

WLOGP
0.55
MLOGP
0.48
XLogP3
0.9
Consensus LogP
0.64
Log S (ESOL)
-1.07
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
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)
-3.26

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 Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (97.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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