1,4,7,10-tetraazacyclotridecane

• ChemBase ID: 296279
• Molecular Formular: C9H22N4
• Molecular Mass: 186.29778
• Monoisotopic Mass: 186.18444672
• SMILES: C1CNCCNCCNCCNC1
• Canonical SMILES: C1NCCNCCNCCNCC1
• InChI: InChI=1S/C9H22N4/c1-2-10-4-6-12-8-9-13-7-5-11-3-1/h10-13H,1-9H2
• InChIKey: LADZJJOUGVGJHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,7,10-tetraazacyclotridecane
• IUPAC Traditional name: 1,4,7,10-tetraazacyclotridecane
• Synonyms: (13)aneN4; 1,4,7,10-Tetraazacyclotridecane; 1,4,7,10-四氮环十四烷

Database IDs

• CAS Number: 295-14-7
• MDL Number: MFCD06410986
• PubChem SID: 180681810
• PubChem CID: 11478723

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -8.378699
• LogD (pH = 7.4): -6.038514
• Log P: -1.3976539
• Molar Refractivity: 55.763 cm^3
• Polarizability: 22.69994 Å^3
• Polar Surface Area: 48.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A