(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate

• ChemBase ID: 102557
• Molecular Formular: C12H24O12
• Molecular Mass: 360.31176
• Monoisotopic Mass: 360.12677621
• SMILES: O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H](O)[C@@H]1O)CO.O
• Canonical SMILES: OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O.O
• InChI: InChI=1S/C12H22O11.H2O/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;/h3-20H,1-2H2;1H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+;/m1./s1
• InChIKey: WSVLPVUVIUVCRA-KPKNDVKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol hydrate; (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,4-triol hydrate
• IUPAC Traditional name: α-lactose hydrate; (2S,3R,4R,5S,6R)-6-(hydroxymethyl)-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,3,4-triol hydrate
• Synonyms: β-D-Gal-(1→4)-α-D-Glc; α-Lactose monohydrate; Lactin; D-(+)-LACTOSE MONOHYDRATE; alpha-D-Lactose monohydrate; 4-O-β-D-吡喃半乳糖基-α-D-葡萄糖; 乳糖; α-乳糖 一水合物

Database IDs

• CAS Number: 63-42-3; 5989-81-1
• EC Number: 200-559-2
• MDL Number: MFCD00150747
• PubChem SID: 162089943; 24896349; 24896506; 24896320
• PubChem CID: 104938

CALCULATED PROPERTIES

• Acid pKa: 11.2543745
• H Acceptors: 11
• H Donor: 8
• LogD (pH = 5.5): -4.703376
• LogD (pH = 7.4): -4.7034354
• Log P: -4.703375
• Molar Refractivity: 68.3367 cm^3
• Polarizability: 28.969793 Å^3
• Polar Surface Area: 189.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: soluble1 M, clear, colorless
• Melting Point: 203.5 °C (398 °F) (decomposes)
• Density: 1.53 at 20 °C (water = 1) (alpha-lactose monohydrate)
• Vapor Pressure: Zero (does not form vapor)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: OD9625000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% total lactose basis (GC); 95+%
• Suitability: suitable for cell culture
• Ignition Residue: ≤0.1%
• Impurities: ≤0.01% Phosphorus (P); ≤0.05% Glucose; ≤0.1% Insoluble matter; ≤4% β-lactose
• Cation Traces: Al: ≤0.0005%; Ca: ≤0.005%; Cu: ≤0.0005%; Fe: ≤0.0005%; K: ≤0.02%; Mg: ≤0.0005%; Na: ≤0.005%; NH4+: ≤0.05%; Pb: ≤0.001%; Zn: ≤0.0005%
• Antion Traces: chloride (Cl-): ≤0.05%; sulfate (SO42-): ≤0.05%
• Quality Level: PREMIUM

DETAILS

MP Biomedicals - 02102137

Monohydrate

Sigma Aldrich - L8783

包装
10 mg in autosmp vl