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CAS 1260795-79-6 3-Amino-3-trifluoromethyl-pyrrolidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1260795-79-6

3-Amino-3-trifluoromethyl-pyrrolidine-1-carboxylic acid tert-butyl ester

  • Product code: SSC-032097
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1260795-79-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry
5g >95% 0 Out of Stock Beijing Inquiry

1260795-79-6 / tert-butyl 3-amino-3-(trifluoromethyl)pyrrolidine-1-carboxylate

Standard CAS: 1260795-79-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1260795-79-6
Multi CAS
No
Molecular Formula
C10H17F3N2O2
Molecular Weight
254.250000
Exact Mass
254.124212
SMILES
CC(C)(C)OC(=O)N1CCC(C1)(C(F)(F)F)N
InChI
InChI=1S/C10H17F3N2O2/c1-8(2,3)17-7(16)15-5-4-9(14,6-15)10(11,12)13/h4-6,14H2,1-3H3
InChIKey
YHPCKIFBYOPVAL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.4
TPSA
55.56

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
1.3
Consensus LogP
1.62
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.88
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (50%): 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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