hexadecyl 3-amino-4-chlorobenzoate

• ChemBase ID: 287716
• Molecular Formular: C23H38ClNO2
• Molecular Mass: 396.00632
• Monoisotopic Mass: 395.25910714
• SMILES: O=C(OCCCCCCCCCCCCCCCC)c1ccc(Cl)c(N)c1
• Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C23H38ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-23(26)20-16-17-21(24)22(25)19-20/h16-17,19H,2-15,18,25H2,1H3
• InChIKey: WZPMUDCUMKEHSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyl 3-amino-4-chlorobenzoate
• IUPAC Traditional name: hexadecyl 3-amino-4-chlorobenzoate
• Synonyms: Hexadecyl 3-amino-4-chlorobenzoate

Database IDs

• CAS Number: 143269-74-3
• MDL Number: MFCD00186289
• PubChem SID: 180673247
• PubChem CID: 4395990

CALCULATED PROPERTIES

• Acid pKa: 19.647743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.410519
• LogD (pH = 7.4): 8.410563
• Log P: 8.410564
• Molar Refractivity: 116.6741 cm^3
• Polarizability: 45.385403 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%