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CAS 156360-76-8 2-[2-(5-Methylfuran-2-yl)vinyl]-4,6-bis(trichloromethyl)-1,3,5-triazine molecular structure lightbox
CAS RN: 156360-76-8

2-[2-(5-Methylfuran-2-yl)vinyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

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2 package records1 with current stock2 grade groups
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Batchno.20251203 1g In stock Shanghai Inquiry
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Batchno.20250415 5g Out of stock Inquiry
  • Product code: ICTM1209
  • Purity/Analytical Methods: >85.0%(T)(HPLC)
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156360-76-8 / 2-[(E)-2-(5-methylfuran-2-yl)ethenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine

Standard CAS: 156360-76-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
156360-76-8
Multi CAS
No
Molecular Formula
C12H7Cl6N3O
Molecular Weight
421.900000
Exact Mass
420.869078
SMILES
CC1=CC=C(O1)/C=C/C2=NC(=NC(=N2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C12H7Cl6N3O/c1-6-2-3-7(22-6)4-5-8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3/b5-4+
InChIKey
XOPKKHCDIAYUSK-SNAWJCMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
90.67
TPSA
51.81

LogP / Solubility

WLOGP
5.6
MLOGP
4.95
XLogP3
5.1
Consensus LogP
5.22
Log S (ESOL)
-6.22
Class (ESOL)
Insoluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

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

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