2-amino-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 155295
• Molecular Formular: C6H13NO5
• Molecular Mass: 179.17112
• Monoisotopic Mass: 179.07937252
• SMILES: C(C1C(C(C(C(O1)N)O)O)O)O
• Canonical SMILES: OCC1OC(N)C(C(C1O)O)O
• InChI: InChI=1S/C6H13NO5/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2
• InChIKey: WCWOEQFAYSXBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: 2-amino-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: β-D-Galactosylamine; 1-Amino-1-deoxy-β-D-galactose

Database IDs

• CAS Number: 74867-91-7
• MDL Number: MFCD00047541
• PubChem SID: 162249433; 24890640
• PubChem CID: 230388

CALCULATED PROPERTIES

• Acid pKa: 12.457829
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.9071636
• LogD (pH = 7.4): -3.3363702
• Log P: -3.039421
• Molar Refractivity: 37.5809 cm^3
• Polarizability: 15.959335 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C6H13NO5

DETAILS

Sigma Aldrich - A2267

Application
β-D-Galactosylamine, a galactose analogue, is used as a competitive inhibitor to help isolate, purify, identify, differentiate and characterize β-D-galactosidase(s) and galactose oxidase(s).