3-(dibutylamino)propyl 4-aminobenzoate

• ChemBase ID: 126282
• Molecular Formular: C18H30N2O2
• Molecular Mass: 306.443
• Monoisotopic Mass: 306.23072821
• SMILES: O=C(OCCCN(CCCC)CCCC)c1ccc(N)cc1
• Canonical SMILES: CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3
• InChIKey: HQFWVSGBVLEQGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dibutylamino)propyl 4-aminobenzoate
• IUPAC Traditional name: butacaine
• Synonyms: Butyn Sulfate; Butacaine Sulphate; Butacaine; Butacaine; 布他卡因

Database IDs

• CAS Number: 149-16-6; 149-15-5
• EC Number: 205-734-7
• MDL Number: MFCD00056117
• PubChem SID: 24891530; 162220621
• PubChem CID: 2480
• Chemspider ID: 2386
• Wikipedia Title: Butacaine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38411018
• LogD (pH = 7.4): 0.8836578
• Log P: 3.8741992
• Molar Refractivity: 93.4154 cm^3
• Polarizability: 35.836945 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: 103-104°C

Safety Information

• Storage Condition: -20°C Freezer
• RTECS: UB0875000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Target: Others

Product Information

• Purity: ≥98%
• Grade: analytical standard
• Salt Data: Free Base

DETAILS

Sigma Aldrich - B0647

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. B0647.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.