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3-CYCLOPENTAPYRAZOLECARBOXYLICACID,1,4,5,6-TETRAHYDRO-,ETHYLESTER

3-CYCLOPENTAPYRAZOLECARBOXYLICACID,1,4,5,6-TETRAHYDRO-,ETHYLESTER structure

CAS No:
5932-31-0
Formula:
C9H12N2O2
Chemical Name:
3-CYCLOPENTAPYRAZOLECARBOXYLICACID,1,4,5,6-TETRAHYDRO-,ETHYLESTER
Synonyms:
3-CYCLOPENTAPYRAZOLECARBOXYLIC ACID, 1,4,5,6-TETRAHYDRO-, ETHYL ESTER;AKOS PAO-0213;1,4,5,6-Tetrahydro-cyclopentapyrazole-3-carboxylic acid ethyl ester;Ethyl 1,4,5,6-tetrahydrocyclopentapyrazole-3-carboxylate;1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylic acid ethyl ester;ethyl 1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylate;ethyl 1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxylate;ETHYLCYCLOPENTACPYRAZOLECARBOXYLATE
Categories:
Organic Chemistry > Amides

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3-CYCLOPENTAPYRAZOLECARBOXYLICACID,1,4,5,6-TETRAHYDRO-,ETHYLESTER Basic Attributes

Molecular Weight：

180.2

Exact Mass：

180.089877630

DSSTox ID：

DTXSID40629678

Characteristics

Density：

1.247±0.06 g/cm3

Melting Point：

125 °C

Boiling Point：

384.1±42.0 °C(Predicted)

PKA：

12.55±0.20

Safety Information

Hazard category：

IRRITANT

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501|Aggregated GHS information provided by 2 companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Computed Properties

Molecular Weight:180.20
XLogP3:1.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:180.089877630
Monoisotopic Mass:180.089877630
Topological Polar Surface Area:55
Heavy Atom Count:13
Complexity:208
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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