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CAS 1750-45-4 6-HYDROXYCHLORZOXAZONE molecular structure lightbox
CAS RN: 1750-45-4

6-HYDROXYCHLORZOXAZONE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260627 50mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1750-45-4
  • Purity/Analytical Methods: >99.0%
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1750-45-4 / 5-chloro-6-hydroxy-3H-1,3-benzoxazol-2-one

Standard CAS: 1750-45-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1750-45-4
Multi CAS
No
Molecular Formula
C7H4ClNO3
Molecular Weight
185.560000
Exact Mass
184.987971
SMILES
C1=C2C(=CC(=C1Cl)O)OC(=O)N2
InChI
InChI=1S/C7H4ClNO3/c8-3-1-4-6(2-5(3)10)12-7(11)9-4/h1-2,10H,(H,9,11)
InChIKey
AGLXDWOTVQZHIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.51
TPSA
66.23

LogP / Solubility

WLOGP
1.48
MLOGP
1.3
XLogP3
1.4
Consensus LogP
1.39
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.15
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.09
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)
-2.8

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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