CAS RN: 12130-65-3
BIS(I-PROPYLCYCLOPENTADIENYL)TITANIUM DICHLORIDE
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- Product code: starshine_CAS12130-65-3
- Purity/Analytical Methods: >99.0%
12130-65-3 / BIS(I-PROPYLCYCLOPENTADIENYL)TITANIUM DICHLORIDE
Bis(isopropylcyclopentadienyl)titanium dichloride | BIS(I-PROPYLCYCLOPENTADIENYL)TITANIUM DICHLORIDE | MFCD01862448
Basic Information
CAS
12130-65-3
Multi CAS
Yes
Molecular Formula
C16H22Cl2Ti
Molecular Weight
333.100000
Exact Mass
332.057797
SMILES
CC(C)[C]1[CH][CH][CH][CH]1.CC(C)[C]1[CH][CH][CH][CH]1.Cl[Ti]Cl
InChI
InChI=1S/2C8H11.2ClH.Ti/c2*1-7(2)8-5-3-4-6-8;;;/h2*3-7H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKey
HMTIYOSDNUJYPV-UHFFFAOYSA-L
Synonyms
Bis(isopropylcyclopentadienyl)titanium dichloride
BIS(I-PROPYLCYCLOPENTADIENYL)TITANIUM DICHLORIDE
MFCD01862448
dichlorotitanium;propan-2-ylcyclopentane
Bis(isopropylcyclopentadienyl)titanium dichloride, 95%
Computed Properties
Structural Parameters
Heavy atom count
19
Fraction Csp3
0.38
Rotatable bonds
2
Molar refractivity
82.27
TPSA
0.0000
LogP / Solubility
WLOGP
5.47
MLOGP
4.83
XLogP3
5.47
Consensus LogP
5.26
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.87
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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