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CAS 1003708-08-4 2-AMINO-3-CHLORO-5-(TRIFLUOROMETHOXY)BENZOIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 1003708-08-4

2-AMINO-3-CHLORO-5-(TRIFLUOROMETHOXY)BENZOIC ACID METHYL ESTER

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250424 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20251103 1g In stock Tianjin Inquiry
Batchno.20251215 250mg In stock Shenzhen, Chengdu Inquiry
  • Product code: SSC-000888
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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 1003708-08-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1003708-08-4 / methyl 2-amino-3-chloro-5-(trifluoromethoxy)benzoate

Methyl 2-amino-3-chloro-5-(trifluoromethoxy)benzoate | 2-AMINO-3-CHLORO-5-(TRIFLUOROMETHOXY)BENZOIC ACID METHYL ESTER | MFCD09835202

Standard CAS: 1003708-08-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1003708-08-4
Multi CAS
No
Molecular Formula
C9H7ClF3NO3
Molecular Weight
269.600000
Exact Mass
269.006655
SMILES
COC(=O)C1=C(C(=CC(=C1)OC(F)(F)F)Cl)N
InChI
InChI=1S/C9H7ClF3NO3/c1-16-8(15)5-2-4(17-9(11,12)13)3-6(10)7(5)14/h2-3H,14H2,1H3
InChIKey
FLUHLRSUIMWSLN-UHFFFAOYSA-N
Synonyms
Methyl 2-amino-3-chloro-5-(trifluoromethoxy)benzoate 2-AMINO-3-CHLORO-5-(TRIFLUOROMETHOXY)BENZOIC ACID METHYL ESTER MFCD09835202 Benzoic acid, 2-amino-3-chloro-5-(trifluoromethoxy)-, methyl ester Methyl2-amino-3-chloro-5-(trifluoromethoxy)benzoate

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.89
TPSA
61.55

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
3.5
Consensus LogP
2.8
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

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

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