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CAS 163451-81-8 Teriflunomide molecular structure lightbox
CAS RN: 163451-81-8

Teriflunomide

  • Product code: SSC-071003
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥98%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 163451-81-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Shanghai Inquiry

163451-81-8 / (Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide

Standard CAS: 163451-81-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
163451-81-8
Multi CAS
No
Molecular Formula
C12H9F3N2O2
Molecular Weight
270.210000
Exact Mass
270.061612
SMILES
C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O
InChI
InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
InChIKey
UTNUDOFZCWSZMS-YFHOEESVSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.02
TPSA
73.12

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
3.3
Consensus LogP
2.98
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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