![CAS 150347-56-1 3′,6′-(Dimethylamino)-3-oxo-spiro[isobenzofuran-1(3H),9′-[9H]xanthene]-ar-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/150347-56-1.gif)
CAS RN: 150347-56-1
3′,6′-(Dimethylamino)-3-oxo-spiro[isobenzofuran-1(3H),9′-[9H]xanthene]-ar-carboxylic acid
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260129 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS150347-56-1
- Purity/Analytical Methods: >99.0%
150347-56-1 / 3',6'-bis(dimethylamino)-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
Basic Information
CAS
150347-56-1
Multi CAS
No
Molecular Formula
C50H44N4O10
Molecular Weight
860.900000
Exact Mass
860.305744
SMILES
CN(C)C1=CC2=C(C=C1)C3(C4=C(C=C(C=C4)C(=O)O)C(=O)O3)C5=C(O2)C=C(C=C5)N(C)C.CN(C)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(C)C)C5=C(C=CC(=C5)C(=O)O)C(=O)O3
InChI
InChI=1S/2C25H22N2O5/c1-26(2)15-6-9-19-21(12-15)31-22-13-16(27(3)4)7-10-20(22)25(19)18-8-5-14(23(28)29)11-17(18)24(30)32-25;1-26(2)15-6-9-18-21(12-15)31-22-13-16(27(3)4)7-10-19(22)25(18)20-11-14(23(28)29)5-8-17(20)24(30)32-25/h2*5-13H,1-4H3,(H,28,29)
InChIKey
LBUFYZITRTUEFI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
64
Aromatic heavy atom count
36
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
12
H-bond donors
2
Molar refractivity
240.62
TPSA
158.62
LogP / Solubility
WLOGP
8.17
MLOGP
7.27
XLogP3
8.17
Consensus LogP
7.87
Log S (ESOL)
-10.34
Class (ESOL)
Insoluble
Log S (Ali)
-12.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.76
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5
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