2-{2-[4-(dipropylamino)phenyl]diazen-1-yl}benzoic acid

• ChemBase ID: 156929
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: CCCN(CCC)c1ccc(cc1)/N=N/c1ccccc1C(=O)O
• Canonical SMILES: CCCN(c1ccc(cc1)/N=N/c1ccccc1C(=O)O)CCC
• InChI: InChI=1S/C19H23N3O2/c1-3-13-22(14-4-2)16-11-9-15(10-12-16)20-21-18-8-6-5-7-17(18)19(23)24/h5-12H,3-4,13-14H2,1-2H3,(H,23,24)
• InChIKey: LIIDWKDFORMMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(dipropylamino)phenyl]diazen-1-yl}benzoic acid
• IUPAC Traditional name: 2-{2-[4-(dipropylamino)phenyl]diazen-1-yl}benzoic acid
• Synonyms: 2-[4-(Dipropylamino)phenylazo]benzoic acid; 4-(Dipropylamino)azobenzene-2′-carboxylic acid; Propyl red; 2-[4-(二丙基氨基)苯偶氮]苯甲酸; 4-(二丙基氨基)偶氮苯-2′-羧酸; 丙基红

Database IDs

• CAS Number: 2641-01-2
• EC Number: 220-140-8
• MDL Number: MFCD00041752
• PubChem SID: 162251066
• PubChem CID: 75839

CALCULATED PROPERTIES

• Acid pKa: 3.3430915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7566204
• LogD (pH = 7.4): 2.5032022
• Log P: 4.396122
• Molar Refractivity: 100.607 cm^3
• Polarizability: 36.07406 Å^3
• Polar Surface Area: 65.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-175 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: for microscopy; indicator (pH 4.6-6.6)
• Linear Formula: (C3H7)2NC6H4N=NC6H4CO2H

DETAILS

Sigma Aldrich - 73130

General description
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