Basic information
- CAS
294-90-6- Standard SMILES
C1CNCCNCCNCCN1- InChIKey
QBPPRVHXOZRESW-UHFFFAOYSA-N- Molecular formula
- C8H20N4
- Average molar mass
- 172.27 g/mol
- Monoisotopic mass
- 172.16879664
Overview
1,4,7,10-tetraazacyclododecane is an azacycloalkane that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogen atoms. It is a saturated organic heteromonocyclic parent, a crown amine and an azacycloalkane.
Names & identifiers
- Preferred name
- 1,4,7,10-Tetraazacyclododecane
- IUPAC
- 1,4,7,10-tetrazacyclododecane
- English name
- Cyclen
- Molecular formula
- C8H20N4
- Molecular weight
- 172.27
Names & synonyms
Cyclen1,4,7,10-Tetraazacyclododecane294-90-6tetraaza-12-crown-4CHEBI:37391964584YO2ONSC-629374DTXSID60183621RefChem:129186DTXCID00106112425-450-9608-365-3
Show more names
Cyclea racemosa Ning1,4,7,10-TetracyclododecaneGm-DSDR3E1Cyclen,97%Cyclen(M-100)
1,4,7,10-tetrazacyclododecaneMFCD00066281NSC 629374Cyclen, 97%KRYPTOFIX 11 AZA[12]aneN45-26-11-00023 (Beilstein Handbook Reference)MLS000069489
Database identifiers
- CAS
294-90-6- PubChem CID
- 64963
- DTXSID
DTXSID60183621- ChEMBL
CHEMBL19880- ChEBI
CHEBI:37391- UNII
- 964584YO2O
- EC Number
- 425-450-9、608-365-3
- Nikkaji
- J530.921B
Properties
Computed structural properties
- XLogP
- -2.4
- Topological polar surface area
- 48.1 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 65.1
Physicochemical properties
- Melting point
- 110 · 110-113 °C (lit.)
- Boiling point
- 292.61 °C · 292.61°C (rough estimate)
- Density
- 1.0415 · 1.0415 (rough estimate)
- vapor pressure
- 0.004 Pa · 0.004Pa at 20℃
- refractive index
- 1.5872 · 1.5872 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Crystalline Powder
- pka
- 10.53 · 10.53±0.20(Predicted)
- color
- Almost white to slightly yellow
- Water Solubility
- almost transparency
- BRN
- 606114 · 606114
- Stability
- hygroscopic
- InChI
- 1S/C8H20N4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h9-12H,1-8H2
- InChIKey
- QBPPRVHXOZRESW-UHFFFAOYSA-N
- SMILES
- C1CNCCNCCNCCN1
- LogP
- -0.63 at · -0.63 at 20℃
- CAS DataBase Reference
- 294 · 294-90-6(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 964584 YO2O · 964584YO2O
- UNSPSC Code
- 12162002 · 12162002
- NACRES
- 23 · NA.23
- Symbol(GHS)
- 5 · GHS05,GHS06,GHS09
- Signal word
- Danger
- Hazard statements
- 302 · H302-H311-H314-H410
- Precautionary statements
- 260 · P260-P273-P280-P301+P312-P303+P361+P353-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/38-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 1759 · 1759
- WGK Germany
- 3 · 3
- RTECS
- 5253000 · XA5253000
- F
- 3 · 3-9-34
- Hazard Note
- Irritant
- HazardClass
- 8 · 8
- PackingGroup
- II
- HS Code
- 29339900 · 29339900
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1B
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)
Danger
H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Status: Active Update: 21-04-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/30127
1,4,7,10-Tetraazacyclododecane: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories
Acute Tox. 4 (97.9%)
Acute Tox. 4 (100%)
Skin corrosion - category 1B
Acute Tox. 4 *
Safety data
- F
- 3-9-34
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- rtecs
- XA5253000
- ridadr
- 1759
- hs_code
- 29339900
- risk_code
- 36/38-36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06,GHS09
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- hazard_class
- 8
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- Hazard statements
- H302-H311-H314-H410
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Corr. 1B
- Precautionary statements
- P260-P273-P280-P301+P312-P303+P361+P353-P305+P351+P338
Chemistry & industry
Applications
UsesCyclen is an azamocrocycle, which can be used in the development of fluorescent nanosensors for the detection of metal ions.
General DescriptionCyclen is a microcyclic tetramine that can be used as a ligand that forms a co-ordination linkage with the surface metal cations. It can be used as a synthetic precursor. It can be prepared by S-alkylation of dithiooxamide with an excess amount of bromoethane.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
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Additional notes
DefinitionChEBI: 1,4,7,10-tetraazacyclododecane is an azacycloalkane that is cyclododecane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogen atoms. It is a saturated organic heteromonocyclic parent, a crown amine and an azacycloalkane.
Related reactions
72 records
Compound notes
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