2-(aminooxy)acetic acid

• ChemBase ID: 1842
• Molecular Formular: C2H5NO3
• Molecular Mass: 91.066
• Monoisotopic Mass: 91.02694303
• SMILES: NOCC(=O)O
• Canonical SMILES: NOCC(=O)O
• InChI: InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)
• InChIKey: NQRKYASMKDDGHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminooxy)acetic acid
• IUPAC Traditional name: (aminooxy)acetic acid; aminooxyacetic acid
• Synonyms: Carboxymethoxylamine; Hydroxylamineacetic acid; U-7524; Aminooxyacetic acid; Aminooxyacetic Acid Hemihydrochloride; 2-(Aminooxy)acetic Acid Hemihydrochloride; Carboxymethoxyamine Hemihydrochloride; Carboxymethoxylamine Hemihydrochloride; O-Carboxymethylhydroxylamine Hemihydrochloride; Carboxymethoxyamine Hemihydrochloride; AMINOOXYACETIC ACID HYDROCHLORIDE; (Aminooxy)Acetic Acid

Database IDs

• CAS Number: 645-88-5; 2921-14-4
• PubChem SID: 46507597; 160965297
• PubChem CID: 286
• CHEMBL: 347862
• Chemspider ID: 280
• DrugBank ID: DB02079
• MeSH Name: Aminooxyacetic+Acid
• Wikipedia Title: Aminooxyacetic_acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1585097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0627282
• LogD (pH = 7.4): -4.300726
• Log P: -2.2156832
• Molar Refractivity: 18.4156 cm^3
• Polarizability: 7.3367243 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.79
• LOG S: 0.76
• Solubility (Water): 5.26e+02 g/l

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 138 °C; 166-168°C
• Boiling Point: 326.7 °C
• Flash Point: 151 °C
• Density: 1.375 g/cm^3

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

MP Biomedicals - 05204159

MP Biomedicals Rare Chemical collection

DrugBank - DB02079

• Drug Groups: experimental
• Description: A compound that inhibits aminobutyrate aminotransferase activity in vivo, thereby raising the level of gamma-aminobutyric acid in tissues. [PubChem]