2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6,8,10,20,22-hexaene-8,22-diamine

• ChemBase ID: 156711
• Molecular Formular: C18H22N2O5
• Molecular Mass: 346.37768
• Monoisotopic Mass: 346.15287181
• SMILES: c1cc2c(cc1N)OCCOc1cc(ccc1OCCOCCO2)N
• Canonical SMILES: Nc1ccc2c(c1)OCCOc1cc(N)ccc1OCCOCCO2
• InChI: InChI=1S/C18H22N2O5/c19-13-1-3-15-17(11-13)24-9-10-25-18-12-14(20)2-4-16(18)23-8-6-21-5-7-22-15/h1-4,11-12H,5-10,19-20H2
• InChIKey: FZUOFQYIEUUWDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,12,15,18-pentaoxatricyclo[17.4.0.0^6,^1^1]tricosa-1(19),6,8,10,20,22-hexaene-8,22-diamine
• IUPAC Traditional name: 2,5,12,15,18-pentaoxatricyclo[17.4.0.0^6,^1^1]tricosa-1(19),6,8,10,20,22-hexaene-8,22-diamine
• Synonyms: 4′,4″(5″)-Diaminodibenzo-15-crown-5; 4′,4″(5″)-二氨基二苯并-15-冠-5

Database IDs

• CAS Number: 245086-08-2
• MDL Number: MFCD00188390
• PubChem SID: 162250848
• PubChem CID: 3943121

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.188931
• LogD (pH = 7.4): 1.2668823
• Log P: 1.2679293
• Molar Refractivity: 94.4751 cm^3
• Polarizability: 35.950924 Å^3
• Polar Surface Area: 98.19 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: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (CHN/NMR)
• Grade: purum
• Empirical Formula (Hill Notation): C18H22N2O5