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CAS 1258836-72-4 1,5-dimethyl-6-thioxo-3-(2,2,7-trifluoro-3-oxo-4-(prop-2-ynyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1,3,5-triazinane-2,4-dione molecular structure lightbox
CAS RN: 1258836-72-4

1,5-dimethyl-6-thioxo-3-(2,2,7-trifluoro-3-oxo-4-(prop-2-ynyl)-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)-1,3,5-triazinane-2,4-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250820 25mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1258836-72-4
  • Purity/Analytical Methods: >99.0%
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1258836-72-4 / 1,5-dimethyl-6-sulfanylidene-3-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,3,5-triazinane-2,4-dione

Standard CAS: 1258836-72-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1258836-72-4
Multi CAS
No
Molecular Formula
C16H11F3N4O4S
Molecular Weight
412.300000
Exact Mass
412.045311
SMILES
CN1C(=O)N(C(=O)N(C1=S)C)C2=CC3=C(C=C2F)OC(C(=O)N3CC#C)(F)F
InChI
InChI=1S/C16H11F3N4O4S/c1-4-5-22-10-7-9(8(17)6-11(10)27-16(18,19)12(22)24)23-13(25)20(2)15(28)21(3)14(23)26/h1,6-7H,5H2,2-3H3
InChIKey
AZHZOGYUMMIAOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
8
Molar refractivity
93.8
TPSA
78.47

LogP / Solubility

WLOGP
0.69
MLOGP
0.64
XLogP3
1.6
Consensus LogP
0.98
Log S (ESOL)
-3.02
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.44
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-4.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Health Hazard Environmental Hazard
Signal
Danger
GHS Hazard Statements
H360F (90.3%): May damage fertility [Danger Reproductive toxicity] H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P203, P260, P273, P280, P318, P319, P391, P405, and P501

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