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CAS 1187055-61-3 3-(Boc-amino)-5-trifluoromethyl-pyridine molecular structure lightbox
CAS RN: 1187055-61-3

3-(Boc-amino)-5-trifluoromethyl-pyridine

Product Availability

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260127 100g Out of stock Inquiry
Batchno.20260305 10g Out of stock Inquiry
Batchno.20260503 25g Out of stock Inquiry
  • Product code: SSC-018624
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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: 5g
  • 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 1187055-61-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1187055-61-3 / tert-butyl N-[5-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-[5-(trifluoromethyl)pyridin-3-yl]carbamate | tert-butyl N-(5-(trifluoromethyl)pyridin-3-yl)carbamate | RefChem:896199

Standard CAS: 1187055-61-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1187055-61-3
Multi CAS
No
Molecular Formula
C11H13F3N2O2
Molecular Weight
262.230000
Exact Mass
262.092912
SMILES
CC(C)(C)OC(=O)NC1=CN=CC(=C1)C(F)(F)F
InChI
InChI=1S/C11H13F3N2O2/c1-10(2,3)18-9(17)16-8-4-7(5-15-6-8)11(12,13)14/h4-6H,1-3H3,(H,16,17)
InChIKey
FPMPSEZVIVLPGK-UHFFFAOYSA-N
Synonyms
tert-butyl N-[5-(trifluoromethyl)pyridin-3-yl]carbamate tert-butyl N-(5-(trifluoromethyl)pyridin-3-yl)carbamate RefChem:896199 886-787-9 3-(BOC-AMINO)-5-TRIFLUOROMETHYL-PYRIDINE

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.1
TPSA
51.22

LogP / Solubility

WLOGP
3.45
MLOGP
3.04
XLogP3
2.3
Consensus LogP
2.93
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly 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)
-1.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
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]
Precautionary Statement Codes
P264, P270, P280, P301+P317, P302+P352, P321, P330, P332+P317, P362+P364, and P501

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