2-[(6-aminohexyl)(carboxymethyl)amino]acetic acid

• ChemBase ID: 169954
• Molecular Formular: C10H20N2O4
• Molecular Mass: 232.2768
• Monoisotopic Mass: 232.14230713
• SMILES: NCCCCCCN(CC(=O)O)CC(=O)O
• Canonical SMILES: NCCCCCCN(CC(=O)O)CC(=O)O
• InChI: InChI=1S/C10H20N2O4/c11-5-3-1-2-4-6-12(7-9(13)14)8-10(15)16/h1-8,11H2,(H,13,14)(H,15,16)
• InChIKey: JRNZDINJIDNOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-aminohexyl)(carboxymethyl)amino]acetic acid
• IUPAC Traditional name: [(6-aminohexyl)(carboxymethyl)amino]acetic acid
• Synonyms: Hexamethylendiamin-N,N-diessigsaeure Dihydrochloride; [(6-Amino-hexyl)-carboxymethyl-amino]-acetic Acid Dihydrochloride; Hexane-diamine-N,N-diacetic Acid, Dihydrochloride Salt

Database IDs

• CAS Number: 58534-57-9
• PubChem SID: 162264086
• PubChem CID: 21426922

CALCULATED PROPERTIES

• Acid pKa: 2.8921957
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.0963035
• LogD (pH = 7.4): -5.1684575
• Log P: -5.0957184
• Molar Refractivity: 58.8191 cm^3
• Polarizability: 23.2974 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 180-182°C (dec.)

Safety Information

• Storage Warning: Hygroscopic and Moisture Sensitive