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CAS 15893-52-4 2,4-Dihydroxy-7-methoxy-2H,1,4-benzoxazin-3(4H)one molecular structure lightbox
CAS RN: 15893-52-4

2,4-Dihydroxy-7-methoxy-2H,1,4-benzoxazin-3(4H)one

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250507 5mg / 25mg / 100mg Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS15893-52-4
  • Purity/Analytical Methods: >99.0%
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15893-52-4 / 2,4-dihydroxy-7-methoxy-1,4-benzoxazin-3-one

Standard CAS: 15893-52-4 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
15893-52-4
Multi CAS
No
Molecular Formula
C9H9NO5
Molecular Weight
211.170000
Exact Mass
211.048072
SMILES
COC1=CC2=C(C=C1)N(C(=O)C(O2)O)O
InChI
InChI=1S/C9H9NO5/c1-14-5-2-3-6-7(4-5)15-9(12)8(11)10(6)13/h2-4,9,12-13H,1H3
InChIKey
GDNZNIJPBQATCZ-UHFFFAOYSA-N

Physical Properties

Melting Point
168 - 169 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
48.9
TPSA
79.23

LogP / Solubility

WLOGP
0.13
MLOGP
0.11
Consensus LogP
0.08
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.26
Class (SILICOS-IT)
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)
-3.92

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
2

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