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CAS 1098188-08-9 N-BOC-2-(1-TRIFLUOROMETHYLCYCLOPROPYL)-DL-GLYCINE molecular structure lightbox
CAS RN: 1098188-08-9

N-BOC-2-(1-TRIFLUOROMETHYLCYCLOPROPYL)-DL-GLYCINE

  • Product code: SSC-011137
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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
  • Available purity: >95%
  • Inventory rows with stock: 2
  • 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 1098188-08-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Shanghai Inquiry

1098188-08-9 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid

2-{[(tert-butoxy)carbonyl]amino}-2-[1-(trifluoromethyl)cyclopropyl]acetic acid | 2-(((tert-butoxy)carbonyl)amino)-2-(1-(trifluoromethyl)cyclopropyl)acetic acid | RefChem:447025

Standard CAS: 1098188-08-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1098188-08-9
Multi CAS
No
Molecular Formula
C11H16F3NO4
Molecular Weight
283.240000
Exact Mass
283.103142
SMILES
CC(C)(C)OC(=O)NC(C(=O)O)C1(CC1)C(F)(F)F
InChI
InChI=1S/C11H16F3NO4/c1-9(2,3)19-8(18)15-6(7(16)17)10(4-5-10)11(12,13)14/h6H,4-5H2,1-3H3,(H,15,18)(H,16,17)
InChIKey
SHCPATAWOPVBQH-UHFFFAOYSA-N
Synonyms
2-{[(tert-butoxy)carbonyl]amino}-2-[1-(trifluoromethyl)cyclopropyl]acetic acid 2-(((tert-butoxy)carbonyl)amino)-2-(1-(trifluoromethyl)cyclopropyl)acetic acid RefChem:447025 877-645-7 2-((tert-Butoxycarbonyl)amino)-2-(1-(trifluoromethyl)cyclopropyl)acetic acid

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.82
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.52
TPSA
75.63

LogP / Solubility

WLOGP
2.31
MLOGP
2.04
XLogP3
2.3
Consensus LogP
2.22
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.78
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)
-2.81

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)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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