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CAS 817638-68-9 3-Azido-7-hydroxycoumarin molecular structure lightbox
CAS RN: 817638-68-9

3-Azido-7-hydroxycoumarin

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260121 5mg / 25mg / 100mg / 500mg / 1g Confirm by inquiry Shanghai, Shandong, Hebei, Guangdong Inquiry
  • Product code: ICTA3306
  • Purity/Analytical Methods: >98.0%(HPLC)
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817638-68-9 / 3-azido-7-hydroxychromen-2-one

Standard CAS: 817638-68-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
817638-68-9
Multi CAS
Yes
Molecular Formula
C9H5N3O3
Molecular Weight
203.150000
Exact Mass
203.033091
InChI
InChI=1S/C9H5N3O3/c10-12-11-7-3-5-1-2-6(13)4-8(5)15-9(7)14/h1-4,13H
InChIKey
KKJNQKVCZCNJDI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.95
TPSA
99.2

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
2.7
Consensus LogP
2.43
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.99
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly 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)
-2.23

Drug-likeness / Medicinal Chemistry

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

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