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CAS 847147-40-4 N-BOC-2-(4-TRIFLUOROMETHYL-PHENYL)-DL-GLYCINE molecular structure lightbox
CAS RN: 847147-40-4

N-BOC-2-(4-TRIFLUOROMETHYL-PHENYL)-DL-GLYCINE

  • Product code: SSC-192270
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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 847147-40-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

847147-40-4 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid

Standard CAS: 847147-40-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
847147-40-4
Multi CAS
No
Molecular Formula
C14F3H16NO4
Molecular Weight
319.280000
Exact Mass
319.103142
InChI
InChI=1S/C14H16F3NO4/c1-13(2,3)22-12(21)18-10(11(19)20)8-4-6-9(7-5-8)14(15,16)17/h4-7,10H,1-3H3,(H,18,21)(H,19,20)
InChIKey
RAIYJIQGEQQZLD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
71.19
TPSA
75.63

LogP / Solubility

WLOGP
3.36
MLOGP
2.97
XLogP3
3.1
Consensus LogP
3.14
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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