pentyl 4-(dimethylamino)benzoate

• ChemBase ID: 128793
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: O=C(OCCCCC)c1ccc(N(C)C)cc1
• Canonical SMILES: CCCCCOC(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C14H21NO2/c1-4-5-6-11-17-14(16)12-7-9-13(10-8-12)15(2)3/h7-10H,4-6,11H2,1-3H3
• InChIKey: LXTZRIBXKVRLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl 4-(dimethylamino)benzoate
• IUPAC Traditional name: padimate
• Synonyms: isoamyl dimethyl PABA; Escalol 506, 4-dimethylaminobenzoic acid isopentyl ester; Padimate A

Database IDs

• CAS Number: 21245-01-2
• PubChem SID: 162223097
• PubChem CID: 26890
• Chemspider ID: 25047
• Wikipedia Title: Padimate_A

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8521361
• LogD (pH = 7.4): 3.8532205
• Log P: 3.8532343
• Molar Refractivity: 70.9865 cm^3
• Polarizability: 26.935041 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <25 °C