1,4,8,11-tetraazacyclotetradecane-5,12-dione dihydrate

• ChemBase ID: 143319
• Molecular Formular: C10H24N4O4
• Molecular Mass: 264.32196
• Monoisotopic Mass: 264.17975527
• SMILES: C1CNCCNC(=O)CCNCCNC1=O.O.O
• Canonical SMILES: O=C1CCNCCNC(=O)CCNCCN1.O.O
• InChI: InChI=1S/C10H20N4O2.2H2O/c15-9-1-3-11-5-8-14-10(16)2-4-12-6-7-13-9;;/h11-12H,1-8H2,(H,13,15)(H,14,16);2*1H2
• InChIKey: KEXBEVMAQPDJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,8,11-tetraazacyclotetradecane-5,12-dione dihydrate
• IUPAC Traditional name: 1,4,8,11-tetraazacyclotetradecane-5,12-dione dihydrate
• Synonyms: 5,12-Dioxocyclam; 1,4,8,11-Tetraazacyclotetradecane-5,12-dione dihydrate

Database IDs

• CAS Number: 329913-14-6
• MDL Number: MFCD18785730
• Beilstein Number: 7639409
• PubChem SID: 162237540
• PubChem CID: 71310924

CALCULATED PROPERTIES

• Acid pKa: 14.39639
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.3181863
• LogD (pH = 7.4): -2.7119062
• Log P: -2.4653478
• Molar Refractivity: 60.4546 cm^3
• Polarizability: 23.91848 Å^3
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C10H20N4O2 · 2H2O