N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide hydrate

• ChemBase ID: 136716
• Molecular Formular: C8H17NO7
• Molecular Mass: 239.22308
• Monoisotopic Mass: 239.10050189
• SMILES: CC(=O)N[C@@H](C=O)[C@H]([C@H]([C@@H](CO)O)O)O.O
• Canonical SMILES: O=C[C@@H]([C@H]([C@H]([C@@H](CO)O)O)O)NC(=O)C.O
• InChI: InChI=1S/C8H15NO6.H2O/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11;/h2,5-8,11,13-15H,3H2,1H3,(H,9,12);1H2/t5-,6+,7+,8-;/m0./s1
• InChIKey: KVWIBLJBIFTKIZ-SZPCUAKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide hydrate
• IUPAC Traditional name: N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide hydrate
• Synonyms: 2-Acetamido-2-deoxy-dextro-galactopyranose; N-Acetyl-D-galactosamine hydrate; N-乙酰基-D-半乳糖胺 水合物

Database IDs

• MDL Number: MFCD03427145
• PubChem SID: 162230986
• PubChem CID: 70699964

CALCULATED PROPERTIES

• Acid pKa: 11.564821
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.8563962
• LogD (pH = 7.4): -3.8564246
• Log P: -3.8563957
• Molar Refractivity: 48.4469 cm^3
• Polarizability: 19.496147 Å^3
• Polar Surface Area: 127.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-159 °C(lit.)
• Optical Rotation: [α]21/D +83.0°, c = 2% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H15NO6 ·H2O