methyl 12-aminododecanoate hydrochloride

• ChemBase ID: 160068
• Molecular Formular: C13H28ClNO2
• Molecular Mass: 265.81992
• Monoisotopic Mass: 265.18085682
• SMILES: NCCCCCCCCCCCC(=O)OC.Cl
• Canonical SMILES: NCCCCCCCCCCCC(=O)OC.Cl
• InChI: InChI=1S/C13H27NO2.ClH/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14;/h2-12,14H2,1H3;1H
• InChIKey: UZAPWACCYWKXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 12-aminododecanoate hydrochloride
• IUPAC Traditional name: methyl 12-aminododecanoate hydrochloride
• Synonyms: Methyl 12-Aminododecanoate HCl; 12-Aminododecanoic Acid Methyl Ester Hydrochloride; 12-Amino-1-dodecanoic Acid Methyl Ester Hydrochloride Salt; 12-Amino-dodecanoic Acid Methyl Ester Hydrochloride; Methyl 12-Aminododecanoate, Hydrochloride

Database IDs

• CAS Number: 4271-86-7
• PubChem SID: 162254203
• PubChem CID: 19372000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.056653526
• LogD (pH = 7.4): 0.4764301
• Log P: 3.0806417
• Molar Refractivity: 67.0349 cm^3
• Polarizability: 26.965332 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; Hot Methanol; Methanol; Tetrahydrofuran; Water
• Apperance: White Solid
• Melting Point: 151-153°C; 157-160°C

Safety Information

• Storage Condition: -20°C Freezer