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CAS 116129-05-6 2-Azabicyclo[2.1.1]hexane-1-carboxylicacid,3-oxo-,methylester(9CI) molecular structure lightbox
CAS RN: 116129-05-6

2-Azabicyclo[2.1.1]hexane-1-carboxylicacid,3-oxo-,methylester(9CI)

  • Product code: SSC-016257
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 116129-05-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

116129-05-6 / methyl 3-oxo-2-azabicyclo[2.1.1]hexane-1-carboxylate

Methyl 3-oxo-2-azabicyclo[2.1.1]hexane-1-carboxylate | methyl 3-oxo-2-azabicyclo(2.1.1)hexane-1-carboxylate | RefChem:815609

Standard CAS: 116129-05-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116129-05-6
Multi CAS
No
Molecular Formula
C7H9NO3
Molecular Weight
155.150000
Exact Mass
155.058243
SMILES
COC(=O)C12CC(C1)C(=O)N2
InChI
InChI=1S/C7H9NO3/c1-11-6(10)7-2-4(3-7)5(9)8-7/h4H,2-3H2,1H3,(H,8,9)
InChIKey
CCRHBUGQSJDWFY-UHFFFAOYSA-N
Synonyms
Methyl 3-oxo-2-azabicyclo[2.1.1]hexane-1-carboxylate methyl 3-oxo-2-azabicyclo(2.1.1)hexane-1-carboxylate RefChem:815609 857-024-7 2-Azabicyclo[2.1.1]hexane-1-carboxylicacid,3-oxo-,methylester(9CI)

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
35.61
TPSA
55.4

LogP / Solubility

WLOGP
-0.56
MLOGP
-0.5
XLogP3
-0.5
Consensus LogP
-0.52
Log S (ESOL)
-0.38
Class (ESOL)
Very soluble
Log S (Ali)
-0.43
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.32
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.07

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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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