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CAS 61500-87-6 2-AMINO-4-TRIFLUOROMETHYL-BENZOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 61500-87-6

2-AMINO-4-TRIFLUOROMETHYL-BENZOIC ACID METHYL ESTER

  • Product code: SSC-170440
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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, 5g, 10g, 25g
  • 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 61500-87-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Shenzhen Inquiry
25g >97% 0 Out of Stock Beijing Inquiry

61500-87-6 / methyl 2-amino-4-(trifluoromethyl)benzoate

Standard CAS: 61500-87-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61500-87-6
Multi CAS
Yes
Molecular Formula
C9F3H8NO2
Molecular Weight
219.160000
Exact Mass
219.050713
InChI
InChI=1S/C9H8F3NO2/c1-15-8(14)6-3-2-5(4-7(6)13)9(10,11)12/h2-4H,13H2,1H3
InChIKey
DZICUHOFOOPVFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.2
TPSA
52.32

LogP / Solubility

WLOGP
2.07
MLOGP
1.83
XLogP3
2.8
Consensus LogP
2.23
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.58

Drug-likeness / Medicinal Chemistry

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

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