2-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid

• ChemBase ID: 5513
• Molecular Formular: C13H10N2O3
• Molecular Mass: 242.2301
• Monoisotopic Mass: 242.06914219
• SMILES: c1(c(cccc1)C(=O)O)/N=N/c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)/N=N/c1ccccc1C(=O)O
• InChI: InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+
• InChIKey: DWQOTEPNRWVUDA-CCEZHUSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid; 2-[2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid
• IUPAC Traditional name: 2-[(E)-2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid; 2-[2-(4-hydroxyphenyl)diazen-1-yl]benzoic acid
• Synonyms: HABA; HBABA; 2-(4′-Hydroxybenzeneazo)benzoic acid; 4′-Hydroxyazobenzene-2-carboxylic acid; 2-(4-Hydroxyphenylazo)benzoic acid; 2-(4-Hydroxyphenylazo)benzoic acid; 2-(4'-Hydroxybenzeneazo)benzoic acid; 4'-Hydroxyazobenzene-2-carboxylic acid; HABA; 2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID; 2-(4-Hydroxyphenylazo)benzoic acid; 2-(对羟基苯偶氮)苯甲酸; 2-(4′-羟基苯偶氮)苯甲酸; 4′-羟基偶氮苯-2-羧酸; 2-(4-羟基苯唑)苯甲酸

Database IDs

• CAS Number: 1634-82-8
• EC Number: 216-655-2
• MDL Number: MFCD00063627; MFCD00002428
• Beilstein Number: 1842696
• PubChem SID: 24878992; 160968941; 99444351; 24878994; 24895669; 24845972
• PubChem CID: 5357439

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.361617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6077018
• LogD (pH = 7.4): 0.28046763
• Log P: 3.7331572
• Molar Refractivity: 69.6141 cm^3
• Polarizability: 24.512234 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.67
• LOG S: -3.46
• Solubility (Water): 8.41e-02 g/l

PROPERTIES

Physical Property

• Solubility: ethanol: soluble20 mg/mL, clear
• Melting Point: 204-208 °C; 204-208 °C(lit.); 204-208°C; 205-207°C

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98% (TLC); ≥98.0% (HPLC/T); ≥99.5%; ≥99.5% (HPLC); 98+%
• Grade: matrix substance for MALDI-MS; puriss. p.a.
• Ignition Residue: ≤0.1%
• Cation Traces: Ag: ≤1.0 mg/kg; Al: ≤1.0 mg/kg; B: ≤1.0 mg/kg; Ba: ≤1.0 mg/kg; Be: ≤1.0 mg/kg; Bi: ≤1.0 mg/kg; Ca: ≤1.0 mg/kg; Ca: ≤10 mg/kg; Cd: ≤1.0 mg/kg; Cd: ≤5 mg/kg; Co: ≤1.0 mg/kg; Co: ≤5 mg/kg; Cr: ≤1.0 mg/kg; Cr: ≤5 mg/kg; Cu: ≤1.0 mg/kg; Cu: ≤5 mg/kg; Fe: ≤1.0 mg/kg; Fe: ≤50 mg/kg; Ge: ≤1.0 mg/kg; K: ≤5 mg/kg; K: ≤50 mg/kg; Li: ≤1.0 mg/kg; Mg: ≤1.0 mg/kg; Mg: ≤5 mg/kg; Mn: ≤1.0 mg/kg; Mn: ≤5 mg/kg; Na: ≤100 mg/kg; Na: ≤5 mg/kg; Ni: ≤1.0 mg/kg; Ni: ≤5 mg/kg; Pb: ≤1.0 mg/kg; Pb: ≤5 mg/kg; Sn: ≤1.0 mg/kg; Sr: ≤1.0 mg/kg; Tl: ≤1.0 mg/kg; Zn: ≤1.0 mg/kg; Zn: ≤5 mg/kg
• Analyte suitability: glycans; peptides; polymers; proteins
• abs.: absorption/337 nm ≥2000 (mol. absorption)
• Linear Formula: HOC6H4N=NC6H4CO2H

DETAILS

MP Biomedicals - 02101912

Crystalline
Indicator used in determination of serum albumin.

DrugBank - DB07880

Drug information: experimental

Sigma Aldrich - H5126

Packaging
1, 5, 25 g in glass bottle

Sigma Aldrich - 54791

Other Notes
For the determination of serum albumin according to1,2