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CAS 1119-90-0 DI-N-BUTYL ZINC molecular structure lightbox
CAS RN: 1119-90-0

DI-N-BUTYL ZINC

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2 package records1 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250426 100ml In stock Inquiry
Batchno.20250705 25ml Out of stock Inquiry
  • Product code: starshine_CAS1119-90-0
  • Purity/Analytical Methods: >99.0%
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1119-90-0 / zinc butane

Dibutylzinc | Zinc, dibutyl- | zinc;butane

Standard CAS: 1119-90-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1119-90-0
Multi CAS
Yes
Molecular Formula
C8H18Zn
Molecular Weight
179.600000
Exact Mass
178.069992
SMILES
CCC[CH2-].CCC[CH2-].[Zn+2]
InChI
InChI=1S/2C4H9.Zn/c2*1-3-4-2;/h2*1,3-4H2,2H3;/q2*-1;+2
InChIKey
HEPBQSXQJMTVFI-UHFFFAOYSA-N
Synonyms
Dibutylzinc Zinc, dibutyl- zinc;butane Di-n-butyl zinc di-butylzinc

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
40.53
TPSA
0.0000

LogP / Solubility

WLOGP
3.24
MLOGP
2.85
XLogP3
3.24
Consensus LogP
3.11
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.76
Class (SILICOS-IT)
Poorly 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)
-1.52

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

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