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CAS 104022-83-5 4-Chloro-2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 104022-83-5

4-Chloro-2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylic acid methyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260517 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS104022-83-5
  • Purity/Analytical Methods: >99.0%
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104022-83-5 / methyl 4-chloro-2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate

4-Chloropinselin | 4.Chloropinselin | methyl 4-chloro-2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate

Standard CAS: 104022-83-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104022-83-5
Multi CAS
No
Molecular Formula
C16H11ClO6
Molecular Weight
334.710000
Exact Mass
334.024416
SMILES
CC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)C(=O)OC)O)Cl)O
InChI
InChI=1S/C16H11ClO6/c1-6-3-8(18)11-10(4-6)23-15-7(17)5-9(19)12(16(21)22-2)13(15)14(11)20/h3-5,18-19H,1-2H3
InChIKey
MPIBVPSYWGPCFR-UHFFFAOYSA-N
Synonyms
4-Chloropinselin 4.Chloropinselin methyl 4-chloro-2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate Methyl 4-chloro-2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate starbld0004966

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
14
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
2
Molar refractivity
84.41
TPSA
96.97

LogP / Solubility

WLOGP
3.11
MLOGP
2.75
XLogP3
4.2
Consensus LogP
3.35
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
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)
-2.56

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
2.5

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