{3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl}bis(pyridin-2-ylmethyl)amine

• ChemBase ID: 135794
• Molecular Formular: C27H30N6O
• Molecular Mass: 454.5667
• Monoisotopic Mass: 454.24810961
• SMILES: c1ccnc(c1)CN(Cc1ccccn1)CC(CN(Cc1ccccn1)Cc1ccccn1)O
• Canonical SMILES: OC(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1
• InChI: InChI=1S/C27H30N6O/c34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26/h1-16,27,34H,17-22H2
• InChIKey: XLUMWNJFCFABKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl}bis(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: {3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl}bis(pyridin-2-ylmethyl)amine
• Synonyms: 2-Hydroxy-N,N,N′,N′-tetrakis(2-pyridylmethyl)-1,3-propanediamine; 1,3-Bis[bis(2-pyridylmethyl)amino]-2-propanol solution; 2-羟基-N,N,N′,N′-四(2-吡啶基甲基)-1,3-丙二胺; 1,3-双[双(2-吡啶基甲基)氨基]-2-丙醇 溶液

Database IDs

• CAS Number: 122413-32-5
• MDL Number: MFCD07370105
• PubChem SID: 24867689; 162230066
• PubChem CID: 9875868

CALCULATED PROPERTIES

• Acid pKa: 14.51349
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0272642
• LogD (pH = 7.4): 1.8982242
• Log P: 1.9315693
• Molar Refractivity: 131.7037 cm^3
• Polarizability: 52.091263 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 12 °C; 53.6 °F
• Density: 0.817 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1219
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36-67
• Safety Statements: 16-26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1219 3/PG 2

Product Information

• Purity: ≥97.0% (HPLC)
• Concentration: 10% in isopropanol
• Empirical Formula (Hill Notation): C27H30N6O

DETAILS

Sigma Aldrich - 44162

Other Notes
Ligand forming dinuclear metal complexes for efficient RNA hydrolysis1,2; structure of zinc complexes3