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CAS 17648-03-2 2,3-DIHYDRO-9,10-DIHYDROXY-1,4-ANTHRACENEDIONE molecular structure lightbox
CAS RN: 17648-03-2

2,3-DIHYDRO-9,10-DIHYDROXY-1,4-ANTHRACENEDIONE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260108 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS17648-03-2
  • Purity/Analytical Methods: >99.0%
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17648-03-2 / 9,10-dihydroxy-2,3-dihydroanthracene-1,4-dione

Standard CAS: 17648-03-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17648-03-2
Multi CAS
No
Molecular Formula
C14H10O4
Molecular Weight
242.230000
Exact Mass
242.057909
SMILES
C1CC(=O)C2=C(C3=CC=CC=C3C(=C2C1=O)O)O
InChI
InChI=1S/C14H10O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-4,17-18H,5-6H2
InChIKey
FVXPBEUYCCZFJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
10
Fraction Csp3
0.14
H-bond acceptors
4
H-bond donors
2
Molar refractivity
65.17
TPSA
74.6

LogP / Solubility

WLOGP
2.41
MLOGP
2.13
XLogP3
2.8
Consensus LogP
2.45
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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