CAS RN: 51203-49-7
(η7-Cycloheptatrienyl)(η5-cyclopentadienyl)titanium(II)
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTC2991
- Purity/Analytical Methods: >95.0%(T)
51203-49-7 / (η7-Cycloheptatrienyl)(η5-cyclopentadienyl)titanium(II)
Basic Information
CAS
51203-49-7
Multi CAS
Yes
Molecular Formula
C12H12Ti
Molecular Weight
204.090000
Exact Mass
204.041841
InChI
InChI=1S/C7H7.C5H5.Ti/c1-2-4-6-7-5-3-1;1-2-4-5-3-1;/h1-7H;1-5H;
InChIKey
UGMSNGMGUIZFOA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Molar refractivity
54.3
TPSA
0.0000
LogP / Solubility
WLOGP
3.19
MLOGP
2.81
XLogP3
3.19
Consensus LogP
3.06
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7
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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