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CAS 76338-73-3 Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)- molecular structure lightbox
CAS RN: 76338-73-3

Valine, N-(2-chloro-4-(trifluoromethyl)phenyl)-

  • Product code: SSC-185775
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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: ≥95%
  • 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 76338-73-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

76338-73-3 / (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid

Standard CAS: 76338-73-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76338-73-3
Multi CAS
Yes
Molecular Formula
C12H13CLF3NO2
Molecular Weight
295.680000
Exact Mass
295.058691
InChI
InChI=1S/C12H13ClF3NO2/c1-6(2)10(11(18)19)17-9-4-3-7(5-8(9)13)12(14,15)16/h3-6,10,17H,1-2H3,(H,18,19)/t10-/m0/s1
InChIKey
YKSHSSFDOHACTC-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
66.34
TPSA
49.33

LogP / Solubility

WLOGP
3.88
MLOGP
3.43
XLogP3
4.4
Consensus LogP
3.9
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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