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CAS 16289-95-5 Hydrindantin Dihydrate molecular structure lightbox
CAS RN: 16289-95-5

Hydrindantin Dihydrate

  • Product code: SSC-070398
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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: 5g
  • 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 16289-95-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

16289-95-5 / 2,3,3-trihydroxy-2-(1,1,2-trihydroxy-3-oxoinden-2-yl)inden-1-one

Standard CAS: 16289-95-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16289-95-5
Multi CAS
No
Molecular Formula
C18H14O8
Molecular Weight
358.300000
Exact Mass
358.068867
SMILES
C1=CC=C2C(=C1)C(=O)C(C2(O)O)(C3(C(=O)C4=CC=CC=C4C3(O)O)O)O
InChI
InChI=1S/C18H14O8/c19-13-9-5-1-3-7-11(9)17(23,24)15(13,21)16(22)14(20)10-6-2-4-8-12(10)18(16,25)26/h1-8,21-26H
InChIKey
QHVADKNWNMILPQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
8
H-bond donors
6
Molar refractivity
83.68
TPSA
155.52

LogP / Solubility

WLOGP
-1.48
MLOGP
-1.29
XLogP3
-2.1
Consensus LogP
-1.62
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.88
Class (SILICOS-IT)
Very 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)
-5.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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