N-{3-[decyl(methyl)amino]-5-(hydroxymethyl)phenyl}acetamide

• ChemBase ID: 105254
• Molecular Formular: C20H34N2O2
• Molecular Mass: 334.49616
• Monoisotopic Mass: 334.26202834
• SMILES: CCCCCCCCCCN(C)c1cc(NC(=O)C)cc(CO)c1
• Canonical SMILES: CCCCCCCCCCN(c1cc(CO)cc(c1)NC(=O)C)C
• InChI: InChI=1S/C20H34N2O2/c1-4-5-6-7-8-9-10-11-12-22(3)20-14-18(16-23)13-19(15-20)21-17(2)24/h13-15,23H,4-12,16H2,1-3H3,(H,21,24)
• InChIKey: YGFQCJGXLSFQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[decyl(methyl)amino]-5-(hydroxymethyl)phenyl}acetamide
• IUPAC Traditional name: N-{3-[decyl(methyl)amino]-5-(hydroxymethyl)phenyl}acetamide
• Synonyms: 3-(N-Acetylamino)-5-(N-decyl-N-methylamino)benzyl alcohol; ADMB; 3-(N-ACETYLAMINO)-5-(N-DECYL-N-METHYLAMINO)BENZYL ALCOHOL; 3-(N-乙酰胺基)-5-(N-癸基-N-甲胺基)苄醇

Database IDs

• CAS Number: 103955-90-4
• MDL Number: MFCD00132953
• PubChem SID: 162092803; 24890915
• PubChem CID: 2032

CALCULATED PROPERTIES

• Acid pKa: 14.103669
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4941645
• LogD (pH = 7.4): 4.5423117
• Log P: 4.542961
• Molar Refractivity: 103.6451 cm^3
• Polarizability: 39.06426 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard, for drug analysis
• Empirical Formula (Hill Notation): C20H34N2O2

DETAILS

MP Biomedicals - 02159549

A Protein Kinase C activator.

Sigma Aldrich - A4813

Biochem/physiol Actions
A designed activator of protein kinase C shown to increase the surface expression of the tumor-associated antigen BCA 225 and various cellular antigens in T47D cells.

REFERENCES

• Proc. Nat. Acad. Sci. USA , 83 : 4214, (1986).