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CAS 132861-87-1 (2-AMINO-4,5-DIMETHYL-3-THIENYL)-[3-(TRIFLUOROMETHYL)PHENYL]METHANONE molecular structure lightbox
CAS RN: 132861-87-1

(2-AMINO-4,5-DIMETHYL-3-THIENYL)-[3-(TRIFLUOROMETHYL)PHENYL]METHANONE

  • Product code: SSC-039579
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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: 1g
  • Available purity: ≥97%
  • 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 132861-87-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

132861-87-1 / (2-amino-4,5-dimethylthiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanone

Standard CAS: 132861-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132861-87-1
Multi CAS
No
Molecular Formula
C14H12F3NOS
Molecular Weight
299.310000
Exact Mass
299.059170
SMILES
CC1=C(SC(=C1C(=O)C2=CC(=CC=C2)C(F)(F)F)N)C
InChI
InChI=1S/C14H12F3NOS/c1-7-8(2)20-13(18)11(7)12(19)9-4-3-5-10(6-9)14(15,16)17/h3-6H,18H2,1-2H3
InChIKey
KKDKAWKYGCUOGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.08
TPSA
43.09

LogP / Solubility

WLOGP
4.2
MLOGP
3.71
XLogP3
4.8
Consensus LogP
4.24
Log S (ESOL)
-4.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.57

Drug-likeness / Medicinal Chemistry

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

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