CAS RN: 1119449-40-9
1-FMoc-3-piperazinone
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS1119449-40-9
- Purity/Analytical Methods: >99.0%
1119449-40-9 / 9H-fluoren-9-ylmethyl 3-oxopiperazine-1-carboxylate
1-FMOC-3-OXOPIPERAZINE | (9H-FLUOREN-9-YL)METHYL 3-OXOPIPERAZINE-1-CARBOXYLATE | 1-Fmoc-3-piperazinone
Basic Information
CAS
1119449-40-9
Multi CAS
No
Molecular Formula
C19H18N2O3
Molecular Weight
322.400000
Exact Mass
322.131742
SMILES
C1CN(CC(=O)N1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
InChI
InChI=1S/C19H18N2O3/c22-18-11-21(10-9-20-18)19(23)24-12-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,17H,9-12H2,(H,20,22)
InChIKey
YQKHEDWUIMBPKY-UHFFFAOYSA-N
Synonyms
1-FMOC-3-OXOPIPERAZINE
(9H-FLUOREN-9-YL)METHYL 3-OXOPIPERAZINE-1-CARBOXYLATE
1-Fmoc-3-piperazinone
9H-fluoren-9-ylmethyl 3-oxopiperazine-1-carboxylate
MFCD02181114
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
89.65
TPSA
58.64
LogP / Solubility
WLOGP
2.37
MLOGP
2.1
XLogP3
2.4
Consensus LogP
2.29
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
Safety & Transport
Pictogram(s)
Irritant
Environmental Hazard
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]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
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