2-[4-(dibutylamino)-2-hydroxybenzoyl]benzoic acid

• ChemBase ID: 121743
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C(=O)(c1c(cc(N(CCCC)CCCC)cc1)O)c1c(C(=O)O)cccc1
• Canonical SMILES: CCCCN(c1ccc(c(c1)O)C(=O)c1ccccc1C(=O)O)CCCC
• InChI: InChI=1S/C22H27NO4/c1-3-5-13-23(14-6-4-2)16-11-12-19(20(24)15-16)21(25)17-9-7-8-10-18(17)22(26)27/h7-12,15,24H,3-6,13-14H2,1-2H3,(H,26,27)
• InChIKey: QPNFUBAIQZJEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dibutylamino)-2-hydroxybenzoyl]benzoic acid
• IUPAC Traditional name: 2-[4-(dibutylamino)-2-hydroxybenzoyl]benzoic acid
• Synonyms: 2-(4-(dibutylamino)-2-hydroxybenzoyl)benzoic acid; 2-[4-(Dibutylamino)-2-hydroxybenzoyl]benzoic acid; 4-二丁氨基酮酸

Database IDs

• CAS Number: 54574-82-2
• EC Number: 410-410-5
• MDL Number: MFCD00134670
• PubChem SID: 162216096; 24865083
• PubChem CID: 1910825

CALCULATED PROPERTIES

• Acid pKa: 3.263744
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.132758
• LogD (pH = 7.4): 2.7505393
• Log P: 5.2976184
• Molar Refractivity: 108.0464 cm^3
• Polarizability: 40.77633 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190-193 °C(lit.)

Safety Information

• German water hazard class: 2
• Risk Statements: 52/53
• Safety Statements: 61
• GHS Hazard statements: H412
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: [CH3(CH2)3]2NC6H3(OH)COC6H4CO2H

DETAILS

Sigma Aldrich - 402400

Packaging
50 g in poly bottle