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CAS 22441-13-0 (2,2,6,6-TETRAMETHYL-3,5-HEPTANEDIONATO)LITHIUM molecular structure lightbox
CAS RN: 22441-13-0

(2,2,6,6-TETRAMETHYL-3,5-HEPTANEDIONATO)LITHIUM

Product Availability

Choose a grade to view its available package options.

5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251005 10g In stock Tianjin, Wuhan Inquiry
Batchno.20250605 1g In stock Shanghai, Tianjin Inquiry
Batchno.20251202 250mg In stock Shanghai, Tianjin, Wuhan Inquiry
Batchno.20260322 25g Out of stock Inquiry
Batchno.20260601 5g In stock Shanghai, Tianjin, Wuhan Inquiry
  • Product code: starshine_CAS22441-13-0
  • Purity/Analytical Methods: >99.0%
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22441-13-0 / lithium (Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate

Standard CAS: 22441-13-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22441-13-0
Multi CAS
No
Molecular Formula
C11H19LiO2
Molecular Weight
190.200000
Exact Mass
190.154508
SMILES
[Li+].CC(C)(C)/C(=C/C(=O)C(C)(C)C)/[O-]
InChI
InChI=1S/C11H20O2.Li/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1/b8-7-;
InChIKey
YGUDQHNOEYNYSP-CFYXSCKTSA-M

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.73
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52
TPSA
40.13

LogP / Solubility

WLOGP
-1.1
MLOGP
-0.97
XLogP3
-1.1
Consensus LogP
-1.06
Log S (ESOL)
-0.26
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.1
Class (SILICOS-IT)
Very 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)
-4.66

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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