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CAS 154001-70-4 3-Azabicyclo[3.1.0]hexan-2-one, (1S,5R)- molecular structure lightbox
CAS RN: 154001-70-4

3-Azabicyclo[3.1.0]hexan-2-one, (1S,5R)-

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  • Product code: starshine_CAS154001-70-4
  • Purity/Analytical Methods: >99.0%
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154001-70-4 / (1S,5R)-3-azabicyclo[3.1.0]hexan-2-one

Standard CAS: 154001-70-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
154001-70-4
Multi CAS
No
Molecular Formula
C5H7NO
Molecular Weight
97.120000
Exact Mass
97.052764
SMILES
C1[C@@H]2[C@H]1C(=O)NC2
InChI
InChI=1S/C5H7NO/c7-5-4-1-3(4)2-6-5/h3-4H,1-2H2,(H,6,7)/t3-,4-/m0/s1
InChIKey
KHLMVJUFZYQPEP-IMJSIDKUSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.8
H-bond acceptors
1
H-bond donors
1
Molar refractivity
24.61
TPSA
29.1

LogP / Solubility

WLOGP
-0.25
MLOGP
-0.23
XLogP3
-0.3
Consensus LogP
-0.26
Log S (ESOL)
-0.29
Class (ESOL)
Very soluble
Log S (Ali)
-0.18
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.09
Class (SILICOS-IT)
Very 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)
-3.49

Drug-likeness / Medicinal Chemistry

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

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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