(13R,14R)-1,4,7,10-tetraazatetracyclo[5.5.2.04,13.010,14]tetradecane

• ChemBase ID: 296330
• Molecular Formular: C10H18N4
• Molecular Mass: 194.27672
• Monoisotopic Mass: 194.1531466
• SMILES: C1N2[C@H]3N(C1)CCN1[C@H]3N(CC1)CC2
• Canonical SMILES: C1CN2[C@H]3N1CCN1[C@H]3N(CC2)CC1
• InChI: InChI=1S/C10H18N4/c1-2-12-7-8-14-4-3-13-6-5-11(1)9(12)10(13)14/h9-10H,1-8H2/t9-,10+
• InChIKey: YSPZOYMEWUTYDA-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (13R,14R)-1,4,7,10-tetraazatetracyclo[5.5.2.0^4,^1^3.0^1^0,^1^4]tetradecane
• IUPAC Traditional name: (13R,14R)-1,4,7,10-tetraazatetracyclo[5.5.2.0^4,^1^3.0^1^0,^1^4]tetradecane
• Synonyms: cis-Glyoxal-cyclen; Cyclen cis-glyoxal derivative; cis-Decahydro-2a,4a,6a,8a-tetraazacyclopent[fg]acenaphthylene; 顺-十氢-2a,4a,6a,8a-四氮杂环戊烷[fg]苊烯

Database IDs

• CAS Number: 79236-92-3
• MDL Number: MFCD09263319
• PubChem SID: 180681861
• PubChem CID: 9794169

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6101049
• LogD (pH = 7.4): -0.052345883
• Log P: 0.2117594
• Molar Refractivity: 55.6446 cm^3
• Polarizability: 22.341368 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-31°C

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