Basic information
- CAS
2495-79-6- Standard SMILES
COc1cc(CC(=O)C(=O)O)c([N+](=O)[O-])cc1OCc1ccccc1- InChIKey
WVMOIIQOERAKJA-UHFFFAOYSA-N- Molecular formula
- C17H15NO7
- Average molar mass
- 345.3 g/mol
- Monoisotopic mass
- 345.08485182
Names & identifiers
- Preferred name
- 4-Benzyloxy-3-methoxy-6-nitrophenylpyruvic acid
- IUPAC
- 3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoic acid
- English name
- 4-Benzyloxy-3-methoxy-6-nitrophenylpyruvic Acid
- Molecular formula
- C17H15NO7
- Molecular weight
- 345.3
Names & synonyms
2495-79-64-BENZYLOXY-3-METHOXY-6-NITROPHENYLPYRUVIC ACID3-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoic acid3-(4-(Benzyloxy)-5-methoxy-2-nitrophenyl)-2-oxopropanoic acid3-[4-(Benzyloxy)-5-methoxy-2-nitrophenyl]-2-oxopropanoic acidC17H15NO7DTXSID20391361Benzenepropanoic acid,5-methoxy-2-nitro-a-oxo-4-(phenylmethoxy)-MFCD02683278AKOS027447647DB-2522303-(4-benzyloxy-5-methoxy-2-nitro-phenyl)-2-oxo-propanoic acid
Show more names
Phosphamidon Impurity 8 (Mevinphos)(2-Nitro-5-methoxy-4-benzyloxy-phenyl)-brenztraubensaeure5-Methoxy-2-nitro-α-oxo-4-(phenylMethoxy)benzenepropanoic AcidBenzenepropanoic acid, 5-methoxy-2-nitro-α-oxo-4-(phenylmethoxy)-
Database identifiers
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 119 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 484
Physicochemical properties
- Melting point
- 157 · 157-159°C
- Boiling point
- 552 · 552.0±50.0 °C(Predicted)
- Density
- 1.375 · 1.375±0.06 g/cm3(Predicted)
- solubility
- soluble in Acetic Acid, Chloroform, Methanol
- form
- Yellow Crystals
- pka
- 2.26 · 2.26±0.54(Predicted)
- CAS DataBase Reference
- 2495 · 2495-79-6
Chemistry & industry
Suppliers7 total
上海陶素生化科技有限公司021-33632979 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
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艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Related reactions
0 records
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Compound notes
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