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CAS 105250-49-5 Oxo[5,10,15,20-tetra(4-pyridyl)porphyrinato]titanium(IV) [Determination of Glucose in Serum and Urine] molecular structure lightbox
CAS RN: 105250-49-5

Oxo[5,10,15,20-tetra(4-pyridyl)porphyrinato]titanium(IV) [Determination of Glucose in Serum and Urine]

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250104 10mg In stock Shanghai, Shandong, Guangdong Inquiry
Batchno.20250622 5mg In stock Shanghai Inquiry
  • Product code: ICTA5020
  • Purity/Analytical Methods: >90.0%(HPLC)
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105250-49-5 / oxygen(2-);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide;titanium(4+)

Oxo[5,10,15,20-tetra(4-pyridyl)porphinato]titanium(IV) | Oxo[5,10,15,20-tetra(4-pyridyl)porphyrinato]titanium(IV) | MFCD00191476

Standard CAS: 105250-49-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
105250-49-5
Multi CAS
Yes
Molecular Formula
C40H24N8OTi
Molecular Weight
680.500000
Exact Mass
680.155248
SMILES
C1=CC2=C(C3=NC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C1[N-]2)C6=CC=NC=C6)C7=CC=NC=C7)C8=CC=NC=C8)C=C3)C9=CC=NC=C9.[O-2].[Ti+4]
InChI
InChI=1S/C40H24N8.O.Ti/c1-2-30-38(26-11-19-42-20-12-26)32-5-6-34(47-32)40(28-15-23-44-24-16-28)36-8-7-35(48-36)39(27-13-21-43-22-14-27)33-4-3-31(46-33)37(29(1)45-30)25-9-17-41-18-10-25;;/h1-24H;;/q2*-2;+4
InChIKey
AMTOFQFTQRPZSO-UHFFFAOYSA-N
Synonyms
Oxo[5,10,15,20-tetra(4-pyridyl)porphinato]titanium(IV) Oxo[5,10,15,20-tetra(4-pyridyl)porphyrinato]titanium(IV) MFCD00191476 oxotitanium(2+);5,10,15,20-tetrapyridin-4-ylporphyrin-22,24-diide Oxo[5,10,15,20-tetra(4-pyridyl)porphyrinato]titanium(IV) (90% purity)

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
44
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
190.41
TPSA
134.04

LogP / Solubility

WLOGP
8.04
MLOGP
7.13
XLogP3
8.04
Consensus LogP
7.74
Log S (ESOL)
-9.51
Class (ESOL)
Insoluble
Log S (Ali)
-10.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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