CAS RN: 17475-67-1
HAFNIUM(IV) 2,4-PENTANEDIONATE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS17475-67-1
- Purity/Analytical Methods: >99.0%
17475-67-1 / hafnium;tetrakis((Z)-4-hydroxypent-3-en-2-one)
Basic Information
CAS
17475-67-1
Multi CAS
No
Molecular Formula
C20H32HfO8
Molecular Weight
578.900000
Exact Mass
580.156280
SMILES
C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.[Hf]
InChI
InChI=1S/4C5H8O2.Hf/c4*1-4(6)3-5(2)7;/h4*3,6H,1-2H3;
InChIKey
XFRUSXFSJAEXPU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
4
Molar refractivity
108.27
TPSA
149.2
LogP / Solubility
WLOGP
4.15
MLOGP
3.69
XLogP3
4.15
Consensus LogP
4
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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