CAS RN: 10210-28-3
2,3-Anthracenedicarboxylic acid
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS10210-28-3
- Purity/Analytical Methods: >99.0%
10210-28-3 / anthracene-2,3-dicarboxylic acid
2,3-Anthracenedicarboxylic acid | DTXSID00486865 | RefChem:244312
Basic Information
CAS
10210-28-3
Multi CAS
No
Molecular Formula
C16H10O4
Molecular Weight
266.250000
Exact Mass
266.057909
SMILES
C1=CC=C2C=C3C=C(C(=CC3=CC2=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C16H10O4/c17-15(18)13-7-11-5-9-3-1-2-4-10(9)6-12(11)8-14(13)16(19)20/h1-8H,(H,17,18)(H,19,20)
InChIKey
GQKVCZAPFYNZHX-UHFFFAOYSA-N
Synonyms
2,3-Anthracenedicarboxylic acid
DTXSID00486865
RefChem:244312
DTXCID00437675
anthracene-2,3-dicarboxylic acid
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
75.37
TPSA
74.6
LogP / Solubility
WLOGP
3.39
MLOGP
2.99
XLogP3
3.5
Consensus LogP
3.29
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly 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)
-1.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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