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CAS 1662681-20-0 tert-butyl N-(4,4-difluoro-1-hydroxybutan-2-yl)carbamate molecular structure lightbox
CAS RN: 1662681-20-0

tert-butyl N-(4,4-difluoro-1-hydroxybutan-2-yl)carbamate

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  • Product code: starshine_CAS1662681-20-0
  • Purity/Analytical Methods: >99.0%
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1662681-20-0 / tert-butyl N-(4,4-difluoro-1-hydroxybutan-2-yl)carbamate

Standard CAS: 1662681-20-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1662681-20-0
Multi CAS
No
Molecular Formula
C9H17F2NO3
Molecular Weight
225.230000
Exact Mass
225.117650
SMILES
CC(C)(C)OC(=O)NC(CC(F)F)CO
InChI
InChI=1S/C9H17F2NO3/c1-9(2,3)15-8(14)12-6(5-13)4-7(10)11/h6-7,13H,4-5H2,1-3H3,(H,12,14)
InChIKey
FIGRNQDEWAYPRM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.86
TPSA
58.56

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1.5
Consensus LogP
1.46
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-3.01

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H303 (100%): May be 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, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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