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CAS 117324-58-0 METHYL 2-AMINO-5-(TRIFLUOROMETHYL)BENZOATE molecular structure lightbox
CAS RN: 117324-58-0

METHYL 2-AMINO-5-(TRIFLUOROMETHYL)BENZOATE

  • Product code: SSC-017188
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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 117324-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry
10g ≥97% 0 Out of Stock Shanghai Inquiry
25g ≥97% 0 Out of Stock Shanghai Inquiry

117324-58-0 / methyl 2-amino-5-(trifluoromethyl)benzoate

Methyl 2-amino-5-(trifluoromethyl)benzoate | DTXSID90557775 | RefChem:354053

Standard CAS: 117324-58-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117324-58-0
Multi CAS
No
Molecular Formula
C9H8F3NO2
Molecular Weight
219.160000
Exact Mass
219.050713
SMILES
COC(=O)C1=C(C=CC(=C1)C(F)(F)F)N
InChI
InChI=1S/C9H8F3NO2/c1-15-8(14)6-4-5(9(10,11)12)2-3-7(6)13/h2-4H,13H2,1H3
InChIKey
QGFUDNJZHZNPCS-UHFFFAOYSA-N
Synonyms
Methyl 2-amino-5-(trifluoromethyl)benzoate DTXSID90557775 RefChem:354053 DTXCID60508557 823-275-6

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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