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

• ChemBase ID: 271183
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(CN(CCC)C)O.Cl
• Canonical SMILES: CCCN(CC(=O)O)C.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-3-4-7(2)5-6(8)9;/h3-5H2,1-2H3,(H,8,9);1H
• InChIKey: QDCSYJDKAYVCDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977098
• PubChem SID: 164327093
• PubChem CID: 50988218

CALCULATED PROPERTIES

• Acid pKa: 2.075038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1825633
• LogD (pH = 7.4): -2.183014
• Log P: -2.1824868
• Molar Refractivity: 35.3453 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.31

Product Information

• Purity: 95%