4-(butylamino)benzoic acid

• ChemBase ID: 147667
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CCCCNc1ccc(cc1)C(=O)O
• Canonical SMILES: CCCCNc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C11H15NO2/c1-2-3-8-12-10-6-4-9(5-7-10)11(13)14/h4-7,12H,2-3,8H2,1H3,(H,13,14)
• InChIKey: YCCRFDDXAVMSLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(butylamino)benzoic acid
• IUPAC Traditional name: 4-(butylamino)benzoic acid
• Synonyms: 4-(Butylamino)benzoic acid; 4-(丁基氨基)苯甲酸

Database IDs

• CAS Number: 4740-24-3
• MDL Number: MFCD00002536
• PubChem SID: 24855739; 162241854
• PubChem CID: 95946

CALCULATED PROPERTIES

• Acid pKa: 4.865293
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5676775
• LogD (pH = 7.4): -0.18703309
• Log P: 2.157446
• Molar Refractivity: 57.3816 cm^3
• Polarizability: 21.155409 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: CH3(CH2)3NHC6H4CO2H

DETAILS

Sigma Aldrich - 262412

Packaging
1, 10 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 262412.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.