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

• ChemBase ID: 157310
• Molecular Formular: C13H13BrClNO5
• Molecular Mass: 378.60302
• Monoisotopic Mass: 376.9665622
• SMILES: c1cc(c(c2c1[nH]cc2O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)Cl)Br
• Canonical SMILES: O[C@H]1[C@H](Oc2c[nH]c3c2c(Cl)c(Br)cc3)OC[C@H]([C@@H]1O)O
• InChI: InChI=1S/C13H13BrClNO5/c14-5-1-2-6-9(10(5)15)8(3-16-6)21-13-12(19)11(18)7(17)4-20-13/h1-3,7,11-13,16-19H,4H2/t7-,11+,12-,13+/m1/s1
• InChIKey: LXVCKAHHHVVOJV-KQXJFYCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]oxane-3,4,5-triol
• Synonyms: X-Xyl; 5-Bromo-4-chloro-3-indolyl β-D-xylopyranoside; 5-溴-4-氯-3-吲哚基-β-D-吡喃木糖苷

Database IDs

• CAS Number: 207606-55-1
• MDL Number: MFCD00152013
• PubChem SID: 162251447; 24878457
• PubChem CID: 2733917

CALCULATED PROPERTIES

• Acid pKa: 12.2346325
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.5035065
• LogD (pH = 7.4): 1.5035003
• Log P: 1.5035067
• Molar Refractivity: 77.7349 cm^3
• Polarizability: 32.13556 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

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C13H13BrClNO5