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CAS 18692-68-7 ACETIC ACID 2-METHOXY-4-(5-OXO-2-PHENYL-OXAZOL-4-YLIDENEMETHYL)-PHENYL ESTER molecular structure lightbox
CAS RN: 18692-68-7

ACETIC ACID 2-METHOXY-4-(5-OXO-2-PHENYL-OXAZOL-4-YLIDENEMETHYL)-PHENYL ESTER

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251015 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS18692-68-7
  • Purity/Analytical Methods: >99.0%
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18692-68-7 / [2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate

Standard CAS: 18692-68-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18692-68-7
Multi CAS
No
Molecular Formula
C19H15NO5
Molecular Weight
337.300000
Exact Mass
337.095023
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/2\C(=O)OC(=N2)C3=CC=CC=C3)OC
InChI
InChI=1S/C19H15NO5/c1-12(21)24-16-9-8-13(11-17(16)23-2)10-15-19(22)25-18(20-15)14-6-4-3-5-7-14/h3-11H,1-2H3/b15-10+
InChIKey
WZSKLTVIGWVEKR-XNTDXEJSSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
6
Molar refractivity
91.35
TPSA
74.19

LogP / Solubility

WLOGP
2.97
MLOGP
2.63
XLogP3
3.3
Consensus LogP
2.96
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

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

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] 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] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501

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