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CAS 2382-56-1 Phenolphthalein Diphosphate Pentasodium Salt molecular structure lightbox
CAS RN: 2382-56-1

Phenolphthalein Diphosphate Pentasodium Salt

  • Product code: SSC-116055
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2382-56-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

2382-56-1 / pentasodium;2-[hydroxy-bis(4-phosphonatooxyphenyl)methyl]benzoate

Standard CAS: 2382-56-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2382-56-1
Multi CAS
No
Molecular Formula
C20H13Na5O11P2
Molecular Weight
606.200000
Exact Mass
605.942157
SMILES
C1=CC=C(C(=C1)C(=O)[O-])C(C2=CC=C(C=C2)OP(=O)([O-])[O-])(C3=CC=C(C=C3)OP(=O)([O-])[O-])O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C20H18O11P2.5Na/c21-19(22)17-3-1-2-4-18(17)20(23,13-5-9-15(10-6-13)30-32(24,25)26)14-7-11-16(12-8-14)31-33(27,28)29;;;;;/h1-12,23H,(H,21,22)(H2,24,25,26)(H2,27,28,29);;;;;/q;5*+1/p-5
InChIKey
XELZEHYSERPOEQ-UHFFFAOYSA-I

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
1
Molar refractivity
102.23
TPSA
205.2

LogP / Solubility

WLOGP
-16.23
MLOGP
-14.23
XLogP3
-16.23
Consensus LogP
-15.56
Log S (ESOL)
6.8
Class (ESOL)
Highly soluble
Log S (Ali)
7.19
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
8.91
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)
-17.94

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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