12-(methylamino)dodecanoic acid

• ChemBase ID: 152215
• Molecular Formular: C13H27NO2
• Molecular Mass: 229.35898
• Monoisotopic Mass: 229.20417911
• SMILES: CNCCCCCCCCCCCC(=O)O
• Canonical SMILES: CNCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C13H27NO2/c1-14-12-10-8-6-4-2-3-5-7-9-11-13(15)16/h14H,2-12H2,1H3,(H,15,16)
• InChIKey: XTXRYZLZPWMJBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(methylamino)dodecanoic acid
• IUPAC Traditional name: 12-(methylamino)dodecanoic acid
• Synonyms: 12-(Methylamino)lauric acid; 12-(Methylamino)dodecanoic acid; 12-(甲氨基)月桂酸; 12-(甲氨基)十二烷酸

Database IDs

• CAS Number: 7408-81-3
• EC Number: 231-017-3
• MDL Number: MFCD00042652
• Beilstein Number: 6123408
• PubChem SID: 162246360; 24884210
• PubChem CID: 81903

CALCULATED PROPERTIES

• Acid pKa: 4.652019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84869343
• LogD (pH = 7.4): 0.89507604
• Log P: 0.8947126
• Molar Refractivity: 67.0404 cm^3
• Polarizability: 26.708914 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble50 mg/mL, clear
• Melting Point: 139-143 °C

Safety Information

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

Product Information

• Purity: ≥98.0% (NT)
• Linear Formula: CH3NH(CH2)11COOH

DETAILS

Sigma Aldrich - 65659

Packaging
5 g in glass bottle