(2R,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase ID: 153735
• Molecular Formular: C14H16ClNO6
• Molecular Mass: 329.73294
• Monoisotopic Mass: 329.06661492
• SMILES: c1cc2c(cc1Cl)[nH]cc2O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
• Canonical SMILES: OC[C@H]1O[C@H](Oc2c[nH]c3c2ccc(c3)Cl)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16-4-9(7)21-14-13(20)12(19)11(18)10(5-17)22-14/h1-4,10-14,16-20H,5H2/t10-,11+,12+,13-,14+/m1/s1
• InChIKey: OQWBAXBVBGNSPW-HTOAHKCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• Synonyms: Salmon α-Gal; 6-Chloro-3-indolyl α-D-galactopyranoside

Database IDs

• CAS Number: 198402-61-8
• MDL Number: MFCD02683908
• PubChem SID: 24890285; 162247874
• PubChem CID: 10286594

CALCULATED PROPERTIES

• Acid pKa: 12.199723
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.104418986
• LogD (pH = 7.4): 0.10441219
• Log P: 0.10441907
• Molar Refractivity: 76.0746 cm^3
• Polarizability: 31.674755 Å^3
• Polar Surface Area: 115.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C14H16ClNO6