1,4-Diazabicyclo(3.2.2)nonane

HCID 398407

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Basic information

CAS: 283-38-5
Standard SMILES: C1CN2CCC(CC2)N1
InChIKey: XJKNACDCUAFDHD-UHFFFAOYSA-N
Molecular formula: C7H14N2
Average molar mass: 126.2 g/mol
Monoisotopic mass: 126.11569845

Names & identifiers

Preferred name: 1,4-Diazabicyclo(3.2.2)nonane
IUPAC: 1,4-diazabicyclo[3.2.2]nonane
English name: 1,4-Diazobicylco[3.2.2]nonane
Molecular formula: C7H14N2
Molecular weight: 126.2

Names & synonyms

1,4-diazabicyclo[3.2.2]nonane283-38-5DTXSID203279681,4-diazabicyclo(3.2.2)nonaneRefChem:220385DTXCID20279079691-399-61,4-Diazobicylco[3.2.2]nonaneMFCD145816941,4-diaza-bicyclo[3.2.2]nonaneSCHEMBL232455SCHEMBL331345

Show more names

1,4-Diazabicyclo[3.2.2]nonane, 95%1,4-diazabiscyclo[3.2.2]nonylalkane(1s,5s)-1,4-diazabicyclo[3.2.2]nonane1,4-Diazabicyclo[3.2.2]nonane (7CI, 8CI, 9CI, ACI)

SCHEMBL1257655SCHEMBL1964133CHEMBL4784914XJKNACDCUAFDHD-UHFFFAOYSA-N1,4-diazabicyclo-[3.2.2]nonane1,4-diazabicyclo[3.2.2] nonane1,4-diazabicyclo[3.2.2]_nonaneALBB-035087

Database identifiers

CAS: 283-38-5
PubChem CID: 398407
DTXSID: DTXSID20327968
ChEMBL: CHEMBL4784914
EC Number: 691-399-6
Nikkaji: J2.283.632C

Properties

Computed structural properties

XLogP: 0.2
Topological polar surface area: 15.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 95.1

Physicochemical properties

Boiling point: 180 · 180.0±8.0℃ (760 Torr)
Density: 1.03 · 1.03±0.1 g/cm3 (20 ºC 760 Torr)
Flash point: 71.9 · 71.9±9.4℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: Waxy Solid
pka: 11 · 11.00±0.20(Predicted)
color: Colorless to yellow
InChI: InChI=1S/C7H14N2/c1-4-9-5-2-7(1)8-3-6-9/h7-8H,1-6H2
InChIKey: XJKNACDCUAFDHD-UHFFFAOYSA-N
SMILES: N12CCC(CC1)NCC2
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05
Hazard statements: H314
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501