2,6-bis({[bis(pyridin-2-ylmethyl)amino]methyl})-4-methylphenol

• ChemBase ID: 157802
• Molecular Formular: C33H34N6O
• Molecular Mass: 530.66266
• Monoisotopic Mass: 530.27940974
• SMILES: Cc1cc(c(c(c1)CN(Cc1ccccn1)Cc1ccccn1)O)CN(Cc1ccccn1)Cc1ccccn1
• Canonical SMILES: Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(c(c1)CN(Cc1ccccn1)Cc1ccccn1)O
• InChI: InChI=1S/C33H34N6O/c1-26-18-27(20-38(22-29-10-2-6-14-34-29)23-30-11-3-7-15-35-30)33(40)28(19-26)21-39(24-31-12-4-8-16-36-31)25-32-13-5-9-17-37-32/h2-19,40H,20-25H2,1H3
• InChIKey: SAJIFZPINIDYBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis({[bis(pyridin-2-ylmethyl)amino]methyl})-4-methylphenol
• IUPAC Traditional name: 2,6-bis({[bis(pyridin-2-ylmethyl)amino]methyl})-4-methylphenol
• Synonyms: H-bpmp; 2,6-Bis{[bis(2-pyridylmethyl)amino]methyl}-4-methylphenol; 2,6-双{[双(2-吡啶基甲基)氨基]甲基}-4-甲基苯酚

Database IDs

• CAS Number: 80528-41-2
• MDL Number: MFCD16652516
• Beilstein Number: 5321807
• PubChem SID: 162251939
• PubChem CID: 11756790

CALCULATED PROPERTIES

• Acid pKa: 8.292509
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.0414622
• LogD (pH = 7.4): 4.3145213
• Log P: 4.418986
• Molar Refractivity: 157.8995 cm^3
• Polarizability: 61.610577 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Grade: for spectrophotometric determination of phosphate
• Empirical Formula (Hill Notation): C33H34N6O

DETAILS

Sigma Aldrich - 61827

Application
Higly selective colorimetric dye for quantitve phosphate measurements in all kind of aqueous samples at pH 7.0. The indicator system is prepared by simply mixing H-bpmp, zinc perchlorate, and pyrocatechol violet in water in a 1:2:1 molar ratio.