| CAS Number | 115416-53-0 |
| Catalog Number | AG000FZ5(AGN-PC-0P7KLY) |
| Chemical Name | (S)-2-((5-Nitropyridin-2-yl)amino)-3-phenylpropan-1-ol |
| IUPAC Name | (2S)-2-[(5-nitropyridin-2-yl)amino]-3-phenylpropan-1-ol |
| InChI | InChI=1S/C14H15N3O3/c18-10-12(8-11-4-2-1-3-5-11)16-14-7-6-13(9-15-14)17(19)20/h1-7,9,12,18H,8,10H2,(H,15,16)/t12-/m0/s1 |
| InChI Key | XQQHMEFZBTXUTC-LBPRGKRZSA-N |
| MDL Number | MFCD00145288 |
| Molecular Formula | C14H15N3O3 |
| Molecular Weight | 273.2872 |
| SMILES | OC[C@@H](Nc1ccc(cn1)[N+](=O)[O-])Cc1ccccc1 |
| Synonyms | 115416-53-0,
(S)-N-(5-Nitro-2-pyridyl)phenylalaninol,
(S)-2-((5-Nitropyridin-2-yl)amino)-3-phenylpropan-1-ol,
(2S)-2-[(5-Nitropyridin-2-yl)amino]-3-phenylpropan-1-ol,
SCHEMBL6328621,
CTK4A9326,
DTXSID60659937,
ANW-16874,
MFCD00145288,
ZINC43505169,
AKOS015833328,
2-(N-L-Phenylalaninol)-5-nitropyridine,
TR-002943,
N0546,
(S)-2-(5-nitropyridin-2-ylamino)-3-phenylpropan-1-ol,
Benzenepropanol, b-[(5-nitro-2-pyridinyl)amino]-, (bS)-,
XQQHMEFZBTXUTC-LBPRGKRZSA-N,
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| Complexity | 303 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 273.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 273.292g/mol |
| Monoisotopic Mass | 273.111g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 91A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number