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CAS 86788-49-0 7-HYDROXY-2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 86788-49-0

7-HYDROXY-2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID METHYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260507 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS86788-49-0
  • Purity/Analytical Methods: >99.0%
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86788-49-0 / methyl 7-hydroxy-2-oxochromene-3-carboxylate

Standard CAS: 86788-49-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
86788-49-0
Multi CAS
No
Molecular Formula
C11H8O5
Molecular Weight
220.180000
Exact Mass
220.037173
InChI
InChI=1S/C11H8O5/c1-15-10(13)8-4-6-2-3-7(12)5-9(6)16-11(8)14/h2-5,12H,1H3
InChIKey
UDRWUSXZHQTTEN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
55.49
TPSA
76.74

LogP / Solubility

WLOGP
1.29
MLOGP
1.13
XLogP3
1.6
Consensus LogP
1.34
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.15

Drug-likeness / Medicinal Chemistry

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

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