| CAS Number | 3395-37-7 |
| Catalog Number | AG00C8SL(AGN-PC-0R9FNL) |
| Chemical Name | Naphthol AS-BI N-acetyl-beta-D-glucosaminide |
| IUPAC Name | 3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-bromo-N-(2-methoxyphenyl)naphthalene-2-carboxamide |
| InChI | InChI=1S/C26H27BrN2O8/c1-13(31)28-22-24(33)23(32)21(12-30)37-26(22)36-20-11-14-7-8-16(27)9-15(14)10-17(20)25(34)29-18-5-3-4-6-19(18)35-2/h3-11,21-24,26,30,32-33H,12H2,1-2H3,(H,28,31)(H,29,34)/t21-,22-,23-,24-,26-/m1/s1 |
| InChI Key | DMLKUPXKUQREOC-CFXNPWLASA-N |
| MDL Number | MFCD00076131 |
| Molecular Formula | C26H27BrN2O8 |
| Molecular Weight | 575.4052 |
| SMILES | CO[C@H]1O[C@@H](Oc2cc3ccc(Br)cc3cc2C(=O)Nc4ccccc4OC)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O |
| Synonyms | Naphthol AS-BI N-acetyl-beta-D-glucosaminide,
3395-37-7,
CTK8G1626,
ZINC103666005,
C-23262,
NAPHTHOL AS-BI N-ACETYL-B-D-GLUCOSAMINIDE,
3-((2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-7-bromo-N-(2-methoxyphenyl)-2-naphthamide,
NAPHTHOLAS-BIN-ACETYL-BETA-D-GLUCOSAMINIDE,
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| Complexity | 790 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 574.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 37 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 5 |
| Isotope Atom Count | 0 |
| Molecular Weight | 575.412g/mol |
| Monoisotopic Mass | 574.095g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 147A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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