1,4,7,10-tetraazacyclododecane tetrahydrochloride

• ChemBase ID: 7030
• Molecular Formular: C8H24Cl4N4
• Molecular Mass: 318.11496
• Monoisotopic Mass: 316.07550751
• SMILES: Cl.Cl.Cl.Cl.C1CNCCNCCNCCN1
• Canonical SMILES: N1CCNCCNCCNCC1.Cl.Cl.Cl.Cl
• InChI: InChI=1S/C8H20N4.4ClH/c1-2-10-5-6-12-8-7-11-4-3-9-1;;;;/h9-12H,1-8H2;4*1H
• InChIKey: SBWLCGZEBQGYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10-tetraazacyclododecane tetrahydrochloride
• IUPAC Traditional name: cyclen tetrahydrochloride
• Synonyms: Tetraaza-12-crown-4 tetrahydrochloride; 1,4,7,10-Tetraazacyclododecane tetrahydrochloride; Cyclen tetrahydrochloride; Cyclen tetrahydrochloride; 1,4,7,10-Tetraazacyclododecane tetrahydrochloride; 1,4,7,10-四氮环十二烷 四盐酸盐; 轮环藤宁四盐酸盐; 1,4,7,10-四氮杂环十二烷 四盐酸盐; 轮环藤宁 四盐酸盐; 1,4,7,10-四氮环十二烷四盐酸盐

Database IDs

• CAS Number: 1045-25-7; 10045-25-7
• MDL Number: MFCD00068484
• Beilstein Number: 3561965
• PubChem SID: 160970337; 24867136; 24888764
• PubChem CID: 11652630

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -8.282568
• LogD (pH = 7.4): -5.984462
• Log P: -1.4576137
• Molar Refractivity: 50.8976 cm^3
• Polarizability: 20.854433 Å^3
• Polar Surface Area: 48.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >290°C; >293 °C (dec.)(lit.); 297-300 °C; 305°C(dec)

Safety Information

• Storage Warning: Hygroscopic; IRRITANT-HARMFUL, MOISTURE SENSITIVE
• RTECS: XA5253000
• European Hazard Symbols: Nature polluting (N); X; Irritant (Xi)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-50/53; 36/37/38
• Safety Statements: 26; 26-36; 36-60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H400-H410-H302
• GHS Precautionary statements: P261-P305 + P351 + P338; P280F-P273-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (N); 98%
• Empirical Formula (Hill Notation): C8H20N4 · 4HCl

DETAILS

Sigma Aldrich - 86735

Packaging
1 g in glass bottle

Sigma Aldrich - 433349

Packaging
1 g in glass bottle