2-aminohexadecanoic acid

• ChemBase ID: 158129
• Molecular Formular: C16H33NO2
• Molecular Mass: 271.43872
• Monoisotopic Mass: 271.2511293
• SMILES: CCCCCCCCCCCCCCC(C(=O)O)N
• Canonical SMILES: CCCCCCCCCCCCCCC(C(=O)O)N
• InChI: InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14,17H2,1H3,(H,18,19)
• InChIKey: XELWBYCKQCNAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminohexadecanoic acid
• IUPAC Traditional name: 2-aminohexadecanoic acid
• Synonyms: 2-Aminopalmitic acid; 2-Aminohexadecanoic acid; 2-氨基棕榈酸; 2-氨基十六烷酸

Database IDs

• CAS Number: 7769-79-1
• MDL Number: MFCD01862889
• Beilstein Number: 1785113
• PubChem SID: 162252265; 24846143
• PubChem CID: 409322

CALCULATED PROPERTIES

• Acid pKa: 2.68233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0165231
• LogD (pH = 7.4): 3.0140455
• Log P: 3.0168145
• Molar Refractivity: 80.2333 cm^3
• Polarizability: 32.238686 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~220 °C (dec.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (NT)
• Grade: technical
• Empirical Formula (Hill Notation): C16H33NO2