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

• ChemBase ID: 132598
• Molecular Formular: C14H15BrClNO5
• Molecular Mass: 392.6296
• Monoisotopic Mass: 390.98221227
• SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)Oc1c[nH]c2c1c(c(cc2)Br)Cl)O)O)O
• Canonical SMILES: O[C@H]1[C@@H](O[C@@H]([C@@H]([C@@H]1O)O)C)Oc1c[nH]c2c1c(Cl)c(cc2)Br
• InChI: InChI=1S/C14H15BrClNO5/c1-5-11(18)12(19)13(20)14(21-5)22-8-4-17-7-3-2-6(15)10(16)9(7)8/h2-5,11-14,17-20H,1H3/t5-,11+,12+,13-,14+/m1/s1
• InChIKey: ZMYJTGDNFZJYFN-MFWXUWBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5R,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-methyloxane-3,4,5-triol
• Synonyms: 5-Bromo-4-chloro-3-indolyl β-D-fucopyranoside

Database IDs

• CAS Number: 17016-46-5
• MDL Number: MFCD00063687
• PubChem SID: 24892142; 162226875
• PubChem CID: 2733776

CALCULATED PROPERTIES

• Acid pKa: 12.213252
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.9200816
• LogD (pH = 7.4): 1.9200749
• Log P: 1.9200816
• Molar Refractivity: 82.1537 cm^3
• Polarizability: 33.945797 Å^3
• Polar Surface Area: 94.94 Å^2
• Rotatable Bonds: 2
• 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: -20°C

Product Information

• Purity: ≥98% (HPLC)