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CAS 37793-53-6 N10-(TRIFLUOROACETYL)PTEROIC ACID molecular structure lightbox
CAS RN: 37793-53-6

N10-(TRIFLUOROACETYL)PTEROIC ACID

  • Product code: SSC-145233
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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 37793-53-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

37793-53-6 / 4-[(2-amino-4-oxo-4aH-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid

Standard CAS: 37793-53-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
37793-53-6
Multi CAS
Yes
Molecular Formula
C16F3H11N6O4
Molecular Weight
408.290000
Exact Mass
408.079387
InChI
InChI=1S/C16H11F3N6O4/c17-16(18,19)14(29)25(9-3-1-7(2-4-9)13(27)28)6-8-5-21-11-10(22-8)12(26)24-15(20)23-11/h1-5H,6H2,(H,27,28)(H3,20,21,23,24,26)
InChIKey
IJGIHDXKYQLIMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
95.59
TPSA
150.14

LogP / Solubility

WLOGP
0.43
MLOGP
0.4
XLogP3
0.2
Consensus LogP
0.34
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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