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2,5-Diazabicyclo[4.1.0]heptane-2-carboxylicAcidDiMethylethylEster

2,5-Diazabicyclo[4.1.0]heptane-2-carboxylicAcidDiMethylethylEster structure

CAS No:
1228675-18-0
Formula:
C10H18N2O2
Chemical Name:
2,5-Diazabicyclo[4.1.0]heptane-2-carboxylicAcidDiMethylethylEster
Synonyms:
2,5-Diazabicyclo[4.1.0]heptane-2-carboxylic Acid DiMethylethyl Ester;Tert-Butyl 2,5-Diazabicyclo[4.1.0]Heptane-2-Carboxylate;Tert-Butyl 2,5-Diazabicyclo[4.1.0]Heptane-2-Carboxylate(WX110886);2,5-Diaza-bicyclo[4.1.0]heptane-2-carboxylic acid tert-butyl ester;2,5-Diazabicyclo[4.1.0]heptane-2-carboxylic acid, 1,1-dimethylethyl ester;tert-butyl (1S,6R)-2,5-diazabicyclo[4.1.0]heptane-2-carboxylate

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2,5-Diazabicyclo[4.1.0]heptane-2-carboxylicAcidDiMethylethylEster Basic Attributes

Molecular Weight：

198.26

Exact Mass：

198.136827821

Characteristics

PSA：

41.57000

XLogP3：

1.23430

Density：

1.104±0.06 g/cm3

Boiling Point：

276.4±15.0 °C(Predicted)

PKA：

9.54±0.20

Safety Information

GHS Classification：

|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

2,5-Diazabicyclo[4.1.0]heptane-2-carboxylicAcidDiMethylethylEster Use and Manufacturing

2,5-Diazabicyclo[4.1.0]heptane-2-carboxylic Acid Dimethylethyl Ester is used in the synthesis of piperazines which show pharmacological activity and also a Ciprofloxacin analogue.

Computed Properties

Molecular Weight:198.26
XLogP3:0.7
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:198.136827821
Monoisotopic Mass:198.136827821
Topological Polar Surface Area:41.6
Heavy Atom Count:14
Complexity:247
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2,5-Diazabicyclo[4.1.0]heptane-2-carboxylic Acid DiMethylethyl Ester

CAS No.: 1228675-18-0

Content: 99.00%

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Guide of 2,5-Diazabicyclo[4.1.0]heptane-2-carboxylicAcidDiMethylethylEster

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
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