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CAS 109-72-8 Butyllithium (ca. 15% in Hexane, ca. 1.6mol/L) molecular structure lightbox
CAS RN: 109-72-8

Butyllithium (ca. 15% in Hexane, ca. 1.6mol/L)

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109-72-8 / Butyllithium (ca. 15% in Hexane, ca. 1.6mol/L)

lithium;butane | n-Butyl lithium | C4H9Li

Standard CAS: 109-72-8 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
109-72-8
Multi CAS
Yes
Molecular Formula
C4H9Li
Molecular Weight
64.100000
Exact Mass
64.086429
SMILES
[Li].CCC[CH2]
InChI
InChI=1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;
InChIKey
MZRVEZGGRBJDDB-UHFFFAOYSA-N
Synonyms
lithium;butane n-Butyl lithium C4H9Li LiBu n-butyllitium

Physical Properties

Physical Description
Liquid; Pellets or Large Crystals Available in solution of C5 to C7 hydrocarbons; [Hawley] In cyclohexane solution: Water-white to pale yellow liquid with a petroleum-like odor; [CAMEO] In n-hexane solution: Yellow liquid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.75
Rotatable bonds
1
Molar refractivity
26.02
TPSA
0.0000

LogP / Solubility

WLOGP
1.24
MLOGP
1.07
XLogP3
1.24
Consensus LogP
1.18
Log S (ESOL)
-0.95
Class (ESOL)
Very soluble
Log S (Ali)
-0.98
Class (Ali)
Very 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)
-2.23

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1

Safety & Transport

Pictogram(s)
Flammable Corrosive Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H250 (83.9%): Catches fire spontaneously if exposed to air [Danger Pyrophoric liquids] H260 (83%): In contact with water releases flammable gases which may ignite spontaneously [Danger Substances and mixtures which in contact with water, emit flammable gases] H302 (10.6%): Harmful if swallowed [Warning Acute toxicity, oral] H314 (83.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H317 (10.6%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P210, P222, P223, P231, P231+P232, P233, P260, P261, P264, P264+P265, P270, P272, P280, P301+P317, P301+P330+P331, P302+P335+P334, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P370+P378, P402+P404, P405, and P501 P203, P210, P222, P223, P231, P231+P232, P233, P240, P241, P242, P243, P280, P302+P335+P334, P303+P361+P353, P318, P370+P378, P402+P404, P403+P235, P405, and P501

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