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CAS 16466-97-0 1-PROPYNYLMAGNESIUM BROMIDE molecular structure lightbox
CAS RN: 16466-97-0

1-PROPYNYLMAGNESIUM BROMIDE

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3 package records1 with current stock2 grade groups
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Batchno.20251110 100ml Out of stock 8-10 business days Inquiry
Batchno.20250815 25ml In stock Shanghai, Shandong, Chongqing Inquiry
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Batchno.20251114 25ml / 100ml / 500ml Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS16466-97-0
  • Purity/Analytical Methods: >99.0%
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16466-97-0 / magnesium;prop-1-yne;bromide

Standard CAS: 16466-97-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16466-97-0
Multi CAS
No
Molecular Formula
C3H3BrMg
Molecular Weight
143.270000
Exact Mass
141.926850
SMILES
CC#[C-].[Mg+2].[Br-]
InChI
InChI=1S/C3H3.BrH.Mg/c1-3-2;;/h1H3;1H;/q-1;;+2/p-1
InChIKey
QBNOPZJAURRQCE-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.33
H-bond acceptors
2
Molar refractivity
18.56
TPSA
0.0000

LogP / Solubility

WLOGP
-2.78
MLOGP
-2.45
XLogP3
-2.78
Consensus LogP
-2.67
Log S (ESOL)
1.02
Class (ESOL)
Highly soluble
Log S (Ali)
1.27
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.72
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.57

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)
Flammable Corrosive
Signal
Danger
GHS Hazard Statements
H225 (11.1%): Highly Flammable liquid and vapor [Danger Flammable liquids] H261 (88.9%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P210, P231+P232, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P402+P404, P403+P235, P405, and P501

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