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CAS 17594-47-7 Barium bis(2,2,6,6-tetramethyl-3,5-heptanedionate) hydrate molecular structure lightbox
CAS RN: 17594-47-7

Barium bis(2,2,6,6-tetramethyl-3,5-heptanedionate) hydrate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250731 1g / 5g / 25g Out of stock 8-10 business days Inquiry
  • Product code: SSC-077135
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞99%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 17594-47-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞99% 0 Out of Stock Shenzhen Inquiry

17594-47-7 / barium(2+);bis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

Standard CAS: 17594-47-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17594-47-7
Multi CAS
No
Molecular Formula
C22H38BaO4
Molecular Weight
503.900000
Exact Mass
504.182257
SMILES
CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Ba+2]
InChI
InChI=1S/2C11H20O2.Ba/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/q;;+2/p-2/b2*8-7-;
InChIKey
NYBMVAOYALBBBH-ATMONBRVSA-L

Computed Properties

Structural Parameters

Heavy atom count
27
Fraction Csp3
0.73
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
109.75
TPSA
80.26

LogP / Solubility

WLOGP
3.4
MLOGP
3.03
XLogP3
3.4
Consensus LogP
3.28
Log S (ESOL)
-4.98
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (90.7%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (90.7%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (90.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (90.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (90.7%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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