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CAS 117-02-2 1,3-DIHYDROXY-2-METHYLANTHRAQUINONE molecular structure lightbox
CAS RN: 117-02-2

1,3-DIHYDROXY-2-METHYLANTHRAQUINONE

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8 package records8 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260516 10mg In stock Inquiry
Batchno.20251128 1mg In stock Inquiry
Batchno.20250930 25mg In stock Inquiry
Batchno.20260125 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250706 10mg In stock Shanghai Inquiry
Batchno.20260523 25mg In stock Shanghai Inquiry
Batchno.20250412 50mg In stock Shanghai Inquiry
Batchno.20260514 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS117-02-2
  • Purity/Analytical Methods: >99.0%
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117-02-2 / 1,3-dihydroxy-2-methylanthracene-9,10-dione

Rubiadin | 1,3-dihydroxy-2-methylanthracene-9,10-dione | 9,10-Anthracenedione, 1,3-dihydroxy-2-methyl-

Standard CAS: 117-02-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117-02-2
Multi CAS
Yes
Molecular Formula
C15H10O4
Molecular Weight
254.240000
Exact Mass
254.057909
SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
InChI
InChI=1S/C15H10O4/c1-7-11(16)6-10-12(13(7)17)15(19)9-5-3-2-4-8(9)14(10)18/h2-6,16-17H,1H3
InChIKey
IRZTUXPRIUZXMP-UHFFFAOYSA-N
Synonyms
Rubiadin 1,3-dihydroxy-2-methylanthracene-9,10-dione 9,10-Anthracenedione, 1,3-dihydroxy-2-methyl- 1,3-dihydroxy-2-methyl-9,10-anthracenedione CY0UH3X06R

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.82
TPSA
74.6

LogP / Solubility

WLOGP
2.18
MLOGP
1.93
XLogP3
3.1
Consensus LogP
2.4
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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)
-2.72

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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