4-(dihexylamino)benzoic acid

• ChemBase ID: 79448
• Molecular Formular: C19H31NO2
• Molecular Mass: 305.45494
• Monoisotopic Mass: 305.23547924
• SMILES: N(c1ccc(cc1)C(=O)O)(CCCCCC)CCCCCC
• Canonical SMILES: CCCCCCN(c1ccc(cc1)C(=O)O)CCCCCC
• InChI: InChI=1S/C19H31NO2/c1-3-5-7-9-15-20(16-10-8-6-4-2)18-13-11-17(12-14-18)19(21)22/h11-14H,3-10,15-16H2,1-2H3,(H,21,22)
• InChIKey: HFSILWPEYUZTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dihexylamino)benzoic acid
• IUPAC Traditional name: 4-(dihexylamino)benzoic acid
• Synonyms: 4-(dihexylamino)benzoic acid

Database IDs

• CAS Number: 134690-32-7
• MDL Number: MFCD00173873
• PubChem SID: 162044211
• PubChem CID: 2775096

CALCULATED PROPERTIES

• Acid pKa: 3.7230353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.223359
• LogD (pH = 7.4): 3.535857
• Log P: 5.542294
• Molar Refractivity: 93.894 cm^3
• Polarizability: 35.896427 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%