2-[(carboxymethyl)amino]propanoic acid hydrochloride

• ChemBase ID: 42187
• Molecular Formular: C5H10ClNO4
• Molecular Mass: 183.5902
• Monoisotopic Mass: 183.02983549
• SMILES: C(=O)(C(NCC(=O)O)C)O.Cl
• Canonical SMILES: OC(=O)CNC(C(=O)O)C.Cl
• InChI: InChI=1S/C5H9NO4.ClH/c1-3(5(9)10)6-2-4(7)8;/h3,6H,2H2,1H3,(H,7,8)(H,9,10);1H
• InChIKey: PVDGVDGXRJRMOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(carboxymethyl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 2-[(carboxymethyl)amino]propanoic acid hydrochloride
• Synonyms: 2-[(Carboxymethyl)amino]propanoic acid hydrochloride

Database IDs

• CAS Number: 33012-75-8
• MDL Number: MFCD03844854
• PubChem SID: 162046950
• PubChem CID: 2764307

CALCULATED PROPERTIES

• Acid pKa: 2.3200016
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.513575
• LogD (pH = 7.4): -6.613794
• Log P: -3.4194615
• Molar Refractivity: 31.3565 cm^3
• Polarizability: 12.69048 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240 °C; 238-240°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%