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CAS 918321-27-4 Benzoic acid, 2,4,5-triamino-3-fluoro-, methyl ester molecular structure lightbox
CAS RN: 918321-27-4

Benzoic acid, 2,4,5-triamino-3-fluoro-, methyl ester

  • Product code: SSC-205280
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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 918321-27-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

918321-27-4 / methyl 2,4,5-triamino-3-fluorobenzoate

Standard CAS: 918321-27-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
918321-27-4
Multi CAS
No
Molecular Formula
C8FH10N3O2
Molecular Weight
199.180000
Exact Mass
199.075705
InChI
InChI=1S/C8H10FN3O2/c1-14-8(13)3-2-4(10)7(12)5(9)6(3)11/h2H,10-12H2,1H3
InChIKey
RADQVYGLIBGGAP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
3
Molar refractivity
50.98
TPSA
104.36

LogP / Solubility

WLOGP
0.36
MLOGP
0.32
XLogP3
0.4
Consensus LogP
0.36
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
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)
-3.68

Drug-likeness / Medicinal Chemistry

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

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