2-[2-(5-bromopyridin-2-yl)diazen-1-yl]-5-(diethylamino)phenol

• ChemBase ID: 158642
• Molecular Formular: C15H17BrN4O
• Molecular Mass: 349.22568
• Monoisotopic Mass: 348.05857318
• SMILES: CCN(CC)c1ccc(c(c1)O)/N=N/c1ccc(cn1)Br
• Canonical SMILES: CCN(c1ccc(c(c1)O)/N=N/c1ccc(cn1)Br)CC
• InChI: InChI=1S/C15H17BrN4O/c1-3-20(4-2)12-6-7-13(14(21)9-12)18-19-15-8-5-11(16)10-17-15/h5-10,21H,3-4H2,1-2H3
• InChIKey: HNVCXDAVEHOIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-bromopyridin-2-yl)diazen-1-yl]-5-(diethylamino)phenol
• IUPAC Traditional name: 2-[2-(5-bromopyridin-2-yl)diazen-1-yl]-5-(diethylamino)phenol
• Synonyms: Bromo-PADAP; 2-(5-Bromo-2-pyridylazo)-5-(diethylamino)phenol; 2-(5-溴-2-吡啶偶氮)-5-二乙氨基酚

Database IDs

• CAS Number: 14337-53-2
• EC Number: 238-286-6
• MDL Number: MFCD00006255
• Beilstein Number: 430511
• PubChem SID: 24850842; 162252778
• PubChem CID: 5911417

CALCULATED PROPERTIES

• Acid pKa: 12.163665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0375867
• LogD (pH = 7.4): 5.0426984
• Log P: 5.042772
• Molar Refractivity: 92.0631 cm^3
• Polarizability: 32.55988 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 157-158 °C(lit.)
• Absorption Wavelength: λmax 443 nm

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H17BrN4O

DETAILS

Sigma Aldrich - 180017

Packaging
1, 5 g in glass bottle