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CAS 1638772-27-6 TERT-BUTYL TRANS-3-AMINO-5-FLUOROPIPERIDINE-1-CARBOXYLATE molecular structure lightbox
CAS RN: 1638772-27-6

TERT-BUTYL TRANS-3-AMINO-5-FLUOROPIPERIDINE-1-CARBOXYLATE

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  • Product code: starshine_CAS1638772-27-6
  • Purity/Analytical Methods: >99.0%
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1638772-27-6 / tert-butyl (3S,5S)-3-amino-5-fluoropiperidine-1-carboxylate

Standard CAS: 1638772-27-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1638772-27-6
Multi CAS
No
Molecular Formula
C10H19FN2O2
Molecular Weight
218.270000
Exact Mass
218.143056
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@@H](C1)F)N
InChI
InChI=1S/C10H19FN2O2/c1-10(2,3)15-9(14)13-5-7(11)4-8(12)6-13/h7-8H,4-6,12H2,1-3H3/t7-,8-/m0/s1
InChIKey
QHVIBSNJHHGNCZ-YUMQZZPRSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.9
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.3
TPSA
55.56

LogP / Solubility

WLOGP
1.29
MLOGP
1.14
XLogP3
0.8
Consensus LogP
1.08
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.15
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)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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