tris(1H-1,3-benzodiazol-2-ylmethyl)amine

• ChemBase ID: 138747
• Molecular Formular: C24H21N7
• Molecular Mass: 407.47044
• Monoisotopic Mass: 407.18584371
• SMILES: c1ccc2c(c1)[nH]c(n2)CN(Cc1[nH]c2ccccc2n1)Cc1[nH]c2ccccc2n1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)CN(Cc1nc2c([nH]1)cccc2)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H21N7/c1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24/h1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30)
• InChIKey: YQIGEJHOYBUSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(1H-1,3-benzodiazol-2-ylmethyl)amine
• IUPAC Traditional name: tris(1H-1,3-benzodiazol-2-ylmethyl)amine
• Synonyms: (BimH)3; N,N-Bis(1H-benzimidazol-2-ylmethyl)-1H-benzimidazole-2-methanamine; Tris(2-benzimidazolylmethyl)amine; 三(2-苯并咪唑甲基)胺

Database IDs

• CAS Number: 64019-57-4
• MDL Number: MFCD00075516
• PubChem SID: 162232998
• PubChem CID: 623893

CALCULATED PROPERTIES

• Acid pKa: 11.002643
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0525508
• LogD (pH = 7.4): 3.4358969
• Log P: 3.4418628
• Molar Refractivity: 118.5384 cm^3
• Polarizability: 49.66385 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277-281 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 92%; 97%
• Grade: technical grade
• Empirical Formula (Hill Notation): C24H21N7

DETAILS

Sigma Aldrich - 696862

Packaging
1 g in glass bottle
100 mg in glass bottle
Application
Reactant for synthesis of:
• Carbonic anhydrase models1
• Porous lanthanide tris(benzimidazolylmethyl)amine nitrato frameworks2

Sigma Aldrich - 368520

Application
Reactant for synthesis of:
• Carbonic anhydrase models1
• Porous lanthanide tris(benzimidazolylmethyl)amine nitrato frameworks2