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(2R,3R,4S,5R,6R)-3-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-2,4,5-triol
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ChemBase ID:
102943
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Molecular Formular:
C14H15BrClNO6
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Molecular Mass:
408.629
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Monoisotopic Mass:
406.97712689
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SMILES and InChIs
SMILES:
O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Oc1c[nH]c2ccc(Br)c(Cl)c12
Canonical SMILES:
OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1O)O)Oc1c[nH]c2c1c(Cl)c(cc2)Br
InChI:
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-13-12(20)11(19)8(4-18)23-14(13)21/h1-3,8,11-14,17-21H,4H2/t8-,11+,12+,13-,14-/m1/s1
InChIKey:
VZOXHVJNVDRQFH-AEOCFKNESA-N
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Cite this record
CBID:102943 http://www.chembase.cn/molecule-102943.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R,4S,5R,6R)-3-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-2,4,5-triol
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IUPAC Traditional name
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(2R,3R,4S,5R,6R)-3-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-2,4,5-triol
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Synonyms
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5-Bromo-4-chloro-3-indolyl β-D-galactoside
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BCIG
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X-Gal
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5-BROMO-4-CHLORO-3-INDOLYL-β-D-GALACTOPYRANOSIDE
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5-Bromo-4-chloro-3-indolyl-β-D-galactoside
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CAS Number
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EC Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.307585
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H Acceptors
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6
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H Donor
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5
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LogD (pH = 5.5)
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0.87317103
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LogD (pH = 7.4)
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0.87311804
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Log P
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0.8731717
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Molar Refractivity
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83.697395 cm3
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Polarizability
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34.64843 Å3
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Polar Surface Area
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115.17 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
MP Biomedicals -
02150001
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Used as indigogenic substrate for β-galactosidase, for detection of β-galactosidase-positive clones, and the identification of lac and bacterial colonies or phage plaques. |
MP Biomedicals -
02194811
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Molecular Biology Reagent Purity: =98% Used as indigogenic substrate for β-galactosidase, for detection of β-galactosidase-positive clones, and the identification of lac and bacterial colonies or phage plaques. |
PATENTS
PATENTS
PubChem Patent
Google Patent