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CAS 17927-72-9 Bis(2,4-pentanedionato)bis(2-propanolato)titanium(IV) (75% in Isopropyl Alcohol) molecular structure lightbox
CAS RN: 17927-72-9

Bis(2,4-pentanedionato)bis(2-propanolato)titanium(IV) (75% in Isopropyl Alcohol)

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250728 100ml In stock Inquiry
Batchno.20260310 2.5L In stock Inquiry
Batchno.20250128 25ml In stock Inquiry
Batchno.20251225 500ml In stock Inquiry
  • Product code: ICTB3395
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17927-72-9 / bis((Z)-4-oxopent-2-en-2-olate);bis(propan-2-olate);titanium(4+)

Standard CAS: 17927-72-9 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
17927-72-9
Multi CAS
No
Molecular Formula
C16H28O6Ti
Molecular Weight
364.260000
Exact Mass
364.136529
SMILES
CC([O-])C.CC([O-])C.C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Ti+4]
InChI
InChI=1S/2C5H8O2.2C3H7O.Ti/c2*1-4(6)3-5(2)7;2*1-3(2)4;/h2*3,6H,1-2H3;2*3H,1-2H3;/q;;2*-1;+4/p-2/b2*4-3-;;;
InChIKey
OVSGBKZKXUMMHS-VGKOASNMSA-L

Physical Properties

Physical Description
Liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
79.15
TPSA
126.38

LogP / Solubility

WLOGP
-0.81
MLOGP
-0.7
XLogP3
-0.81
Consensus LogP
-0.77
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.96
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.59
Class (SILICOS-IT)
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)
-5.52

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (16%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (35.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (63.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H336 (12.3%): May cause drowsiness or dizziness [Warning Specific target organ toxicity, single exposure; Narcotic effects]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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