CAS 78668-34-5 3,6,9,15-Tetraazabicyclo(9.3.1)pentadeca-1(15),11,13-triene (HCID 586675)

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Basic information

CAS: 78668-34-5
Standard SMILES: c1cc2nc(c1)CNCCNCCNC2
InChIKey: LNMUPMQUMCDOKO-UHFFFAOYSA-N
Molecular formula: C11H18N4
Average molar mass: 206.29 g/mol
Monoisotopic mass: 206.15314658

Names & identifiers

Preferred name: 3,6,9,15-Tetraazabicyclo(9.3.1)pentadeca-1(15),11,13-triene
IUPAC: 3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene
English name: 1,4,7,10-TETRAAZA-2,6-PYRIDINOPHANE
Molecular formula: C11H18N4
Molecular weight: 206.29

Names & synonyms

78668-34-53,6,9,15-Tetraazabicyclo[9.3.1]pentadeca-1(15),11,13-trieneDTXSID103430113,6,9,15-Tetraazabicyclo(9.3.1)pentadeca-1(15),11,13-trieneRefChem:1066062DTXCID30294091Pyclen1,4,7,10-Tetraaza-2,6-pyridinophane3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-triene3,6,9-triaza-1(2,6)-pyridinacyclodecaphanestarbld0018512orb1701755

Show more names

Gadobutrol Impurity 2861,4,7,10-tetraaza-2,6-pyridinecyclopentadiene

SCHEMBL1673295GLXC-02481EX-A7743MFCD01328832AKOS0253951211,4,7,10-tetra-aza-2,6-pyridinophaneSY463809CS-0370176

Database identifiers

CAS: 78668-34-5
PubChem CID: 586675
DTXSID: DTXSID10343011
Nikkaji: J670.492A

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 49 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 15
Formal charge: 0
Complexity: 158

Physicochemical properties

Boiling point: 366.5 · 366.5±37.0 °C(Predicted)
Density: 1 · 1.000±0.06 g/cm3(Predicted)
pka: 9.69 · 9.69±0.20(Predicted)
InChI: InChI=1S/C11H18N4/c1-2-10-8-13-6-4-12-5-7-14-9-11(3-1)15-10/h1-3,12-14H,4-9H2
InChIKey: LNMUPMQUMCDOKO-UHFFFAOYSA-N
SMILES: C12=NC(=CC=C1)CNCCNCCNC2
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501

Safety & regulation

Safety data

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

Chemistry & industry

Applications

Uses1,4,7,10-Tetraaza-2,6-pyridinophane is an important organic synthetic raw material and pharmaceutical intermediate compound. It can be used in the synthesis of 2-bromoglutarate.