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CAS 15366-08-2 SEC-BUTYLMAGNESIUM CHLORIDE molecular structure lightbox
CAS RN: 15366-08-2

SEC-BUTYLMAGNESIUM CHLORIDE

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  • Product code: starshine_CAS15366-08-2
  • Purity/Analytical Methods: >99.0%
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15366-08-2 / magnesium;butane;chloride

Standard CAS: 15366-08-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
15366-08-2
Multi CAS
No
Molecular Formula
C4H9ClMg
Molecular Weight
116.870000
Exact Mass
116.024320
SMILES
CC[CH-]C.[Mg+2].[Cl-]
InChI
InChI=1S/C4H9.ClH.Mg/c1-3-4-2;;/h3H,4H2,1-2H3;1H;/q-1;;+2/p-1
InChIKey
YNLPNVNWHDKDMN-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
26.02
TPSA
0.0000

LogP / Solubility

WLOGP
-1.76
MLOGP
-1.56
XLogP3
-1.76
Consensus LogP
-1.69
Log S (ESOL)
0.61
Class (ESOL)
Highly soluble
Log S (Ali)
0.75
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.92
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)
-4.68

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)
Flammable Corrosive
Signal
Danger
GHS Hazard Statements
H225 (33.8%): Highly Flammable liquid and vapor [Danger Flammable liquids] H250 (64.9%): Catches fire spontaneously if exposed to air [Danger Pyrophoric liquids] H260 (100%): In contact with water releases flammable gases which may ignite spontaneously [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, P222, P223, P231, P231+P232, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P335+P334, 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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