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CAS 1240586-09-7 (S)-4-(tert-Butoxycarbonyl)-6-oxopiperazine-2-carboxylic acid molecular structure lightbox
CAS RN: 1240586-09-7

(S)-4-(tert-Butoxycarbonyl)-6-oxopiperazine-2-carboxylic acid

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  • Product code: starshine_CAS1240586-09-7
  • Purity/Analytical Methods: >99.0%
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1240586-09-7 / (2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxopiperazine-2-carboxylic acid

Standard CAS: 1240586-09-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1240586-09-7
Multi CAS
No
Molecular Formula
C10H16N2O5
Molecular Weight
244.240000
Exact Mass
244.105922
SMILES
CC(C)(C)OC(=O)N1C[C@H](NC(=O)C1)C(=O)O
InChI
InChI=1S/C10H16N2O5/c1-10(2,3)17-9(16)12-4-6(8(14)15)11-7(13)5-12/h6H,4-5H2,1-3H3,(H,11,13)(H,14,15)/t6-/m0/s1
InChIKey
OLXJXLAQYMROED-LURJTMIESA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.7
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.37
TPSA
95.94

LogP / Solubility

WLOGP
-0.19
MLOGP
-0.16
XLogP3
-0.1
Consensus LogP
-0.15
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.21
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.35

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
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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