2-[hexyl(methyl)amino]acetic acid hydrochloride

• ChemBase ID: 271720
• Molecular Formular: C9H20ClNO2
• Molecular Mass: 209.7136
• Monoisotopic Mass: 209.11825657
• SMILES: C(=O)(CN(CCCCCC)C)O.Cl
• Canonical SMILES: CCCCCCN(CC(=O)O)C.Cl
• InChI: InChI=1S/C9H19NO2.ClH/c1-3-4-5-6-7-10(2)8-9(11)12;/h3-8H2,1-2H3,(H,11,12);1H
• InChIKey: NTDATTATKSUONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[hexyl(methyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: [hexyl(methyl)amino]acetic acid hydrochloride
• Synonyms: 2-[hexyl(methyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD18089415
• PubChem SID: 164327630
• PubChem CID: 50988216

CALCULATED PROPERTIES

• Acid pKa: 2.2326474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8485152
• LogD (pH = 7.4): -0.84891987
• Log P: -0.84839845
• Molar Refractivity: 49.1483 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 0.277

Product Information

• Purity: 95%