Octahydrocyclopenta(c)pyrrole

HCID 110688

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Basic information

CAS: 5661-03-0
Standard SMILES: C1CC2CNCC2C1
InChIKey: UZHVXJZEHGSWQV-UHFFFAOYSA-N
Molecular formula: C7H13N
Average molar mass: 111.18 g/mol
Monoisotopic mass: 111.10479942

Names & identifiers

Preferred name: Octahydrocyclopenta(c)pyrrole
IUPAC: 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
English name: octahydrocyclopenta[c]pyrrole
Molecular formula: C7H13N
Molecular weight: 111.18

Names & synonyms

octahydrocyclopenta[c]pyrrole5661-03-0Octahydrocyclopenta(c)pyrroleEINECS 227-114-5EC 227-114-5DTXSID30972049RefChem:167755DTXCID60868527227-114-51,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrroleMFCD00673991CYCLOPENTA[C]PYRROLE, OCTAHYDRO-

Show more names

Gliclazide Impurity 133-Azabicyclo[3.3.0]octane1,3-Azabicyclo[3.3.0]octaneCyclopenta[c]pyrrole,octahydro-octahydrocyclopenta[c]pyrrole HCLCis-Octahydro-cyclopenta(c)pyrroleN-Amino-3-azabicyclo[3.3.0]hydrochlorideOctahydro-cyclopenta[c]pyrrole (HCl salt form)

1037834-39-1SCHEMBL27397SCHEMBL37649SCHEMBL45684orb2695212orb2695216SCHEMBL2244194SCHEMBL2266871

Database identifiers

CAS: 5661-03-0
PubChem CID: 110688
DTXSID: DTXSID30972049
EC Number: 227-114-5
Nikkaji: J225.082I

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 12 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 80.4

Physicochemical properties

Boiling point: 165 · 165.0±8.0 °C(Predicted)
Density: 0.934 · 0.934±0.06 g/cm3(Predicted)
vapor pressure: 8.1 hPa · 8.1hPa at 20℃
storage temp.: 2 · 2-8°C(protect from light)
pka: 11.53 · 11.53±0.20(Predicted)
form: solid
Water Solubility: 1000 g/L · 1000g/L at 20℃
InChI: 1S/C7H13N/c1-2-6-4-8-5-7(6)3-1/h6-8H,1-5H2
InChIKey: UZHVXJZEHGSWQV-UHFFFAOYSA-N
SMILES: C1CC2CNCC2C1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
WGK Germany: 3 · WGK 3
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 06-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7635

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

wgk: WGK 3
hs_code: 2933998090
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 11 - Combustible Solids
Hazard statements: H319
REACH Registrations: Active
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesOctahydrocyclopenta[c]pyrrole is a multifunctional organic compound with significant biological activity and compound development potential. Octahydrocyclopenta[c]pyrrole has shown good application prospects in the fields of anti-inflammatory, anti-tumor and neuroprotection. The unique structure-activity relationship of Octahydrocyclopenta[c]pyrrole provides new ideas for the design of new drugs.