12-aminododecanoic acid

• ChemBase ID: 146775
• Molecular Formular: C12H25NO2
• Molecular Mass: 215.3324
• Monoisotopic Mass: 215.18852905
• SMILES: C(CCCCCC(=O)O)CCCCCN
• Canonical SMILES: NCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)
• InChIKey: PBLZLIFKVPJDCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-aminododecanoic acid
• IUPAC Traditional name: 12-aminododecanoic acid
• Synonyms: 12-Aminolauric acid; 12-Aminododecanoic acid; 12-氨基月桂酸; 12-氨基十二酸; 12-氨基十二烷酸

Database IDs

• CAS Number: 693-57-2
• EC Number: 211-754-7
• MDL Number: MFCD00008153
• Beilstein Number: 907502
• PubChem SID: 162240967; 24849801
• PubChem CID: 69661

CALCULATED PROPERTIES

• Acid pKa: 4.6520185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.625069
• LogD (pH = 7.4): 0.67109907
• Log P: 0.67051494
• Molar Refractivity: 62.2658 cm^3
• Polarizability: 24.866665 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187 °C(lit.); 185-187°C
• Flash Point: 280 °C; 536 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 是

Product Information

• Purity: 95%; 96%
• Linear Formula: NH2(CH2)11COOH

DETAILS

Sigma Aldrich - 159247

Packaging
25 g in poly bottle
5 g in glass bottle