CAS RN: 65104-06-5
Dihydroxybis(ammonium Lactato)titanium(IV) (ca. 40% in Isopropyl Alcohol, Water)
Product Availability
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4 package records0 with current stock1 grade group
- Product code: ICTT2611
65104-06-5 / azane;bis(2-oxidopropanoate);titanium(4+);dihydrate
Basic Information
CAS
65104-06-5
Multi CAS
Yes
Molecular Formula
C6H18N2O8Ti
Molecular Weight
294.080000
Exact Mass
294.054256
InChI
InChI=1S/2C3H5O3.2H3N.2H2O.Ti/c2*1-2(4)3(5)6;;;;;/h2*2H,1H3,(H,5,6);2*1H3;2*1H2;/q2*-1;;;;;+4/p-2
InChIKey
XRASGLNHKOPXQL-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
8
H-bond donors
2
Molar refractivity
46.21
TPSA
259.38
LogP / Solubility
WLOGP
-6.36
MLOGP
-5.58
XLogP3
-6.36
Consensus LogP
-6.1
Log S (ESOL)
2.47
Class (ESOL)
Highly soluble
Log S (Ali)
2.62
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.47
Class (SILICOS-IT)
Highly 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)
-9.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
