1-Methyl-3-nitrophthalate - CAS 21606-04-2
Catalog: |
BB017003 |
Product Name: |
1-Methyl-3-nitrophthalate |
CAS: |
21606-04-2 |
Synonyms: |
2-methoxycarbonyl-6-nitrobenzoic acid; 2-methoxycarbonyl-6-nitrobenzoic acid |
IUPAC Name: | 2-methoxycarbonyl-6-nitrobenzoic acid |
Description: | 2-(Methoxycarbonyl)-6-nitrobenzoic Acid (CAS# 21606-04-2) is an intermediate in the synthesis of (αS)-3-Ethoxy-4-methoxy-α-[(methylsulfonyl)methyl]-N-[(1S)-1-phenylethyl]-benzenemethanamine which is an impurity of Apremilast (A729700), which is an oral phosphodiesterase 4 inhibitor used for treating psoriatic arthritis. |
Molecular Weight: | 225.15 |
Molecular Formula: | C9H7NO6 |
Canonical SMILES: | COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C9H7NO6/c1-16-9(13)5-3-2-4-6(10(14)15)7(5)8(11)12/h2-4H,1H3,(H,11,12) |
InChI Key: | DJMQLZPEBHSABD-UHFFFAOYSA-N |
Boiling Point: | 409.2 ℃ at 760 mmHg |
Purity: | 98.0% |
Density: | 1.484 g/cm3 |
MDL: | MFCD00034781 |
LogP: | 1.60280 |
GHS Hazard Statement: | H302 (92.68%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-111307985-A | Method for detecting genotoxic impurities in antihypertensive drug intermediate | 20200320 |
CN-111307985-B | Method for detecting genotoxic impurities in antihypertensive drug intermediate | 20200320 |
CN-110746400-A | Androgen receptor targeted fluorescent probe and preparation method thereof | 20191107 |
CN-109608434-A | A kind of preparation method of lenalidomide | 20181227 |
CN-109608434-B | Preparation method of lenalidomide | 20181227 |
PMID | Publication Date | Title | Journal |
22904860 | 20120801 | 2-Meth-oxy-carbonyl-6-nitro-benzoic acid | Acta crystallographica. Section E, Structure reports online |
Complexity: | 310 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 225.02733694 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 225.02733694 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 109 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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