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CAS 13979-56-1 9,10-dimethylanthracene-2,3,6,7-tetraol molecular structure lightbox
CAS RN: 13979-56-1

9,10-dimethylanthracene-2,3,6,7-tetraol

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6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260306 100mg In stock Shanghai Inquiry
Batchno.20250110 100mg / 500mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
Batchno.20250526 10g In stock Shanghai Inquiry
Batchno.20250718 1g In stock Shanghai Inquiry
Batchno.20260112 250mg In stock Shanghai Inquiry
Batchno.20250709 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS13979-56-1
  • Purity/Analytical Methods: >99.0%
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13979-56-1 / 9,10-dimethylanthracene-2,3,6,7-tetrol

Standard CAS: 13979-56-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13979-56-1
Multi CAS
No
Molecular Formula
C16H14O4
Molecular Weight
270.280000
Exact Mass
270.089209
SMILES
CC1=C2C=C(C(=CC2=C(C3=CC(=C(C=C13)O)O)C)O)O
InChI
InChI=1S/C16H14O4/c1-7-9-3-13(17)15(19)5-11(9)8(2)12-6-16(20)14(18)4-10(7)12/h3-6,17-20H,1-2H3
InChIKey
LSRBZTZFDKGLOB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
14
Fraction Csp3
0.12
H-bond acceptors
4
H-bond donors
4
Molar refractivity
77.59
TPSA
80.92

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
3.7
Consensus LogP
3.39
Log S (ESOL)
-4.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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