4-(N,N-Dimethylsulfamoyl)-2-methylphenylboronic Acid - CAS 957034-82-1
Catalog: |
BB041810 |
Product Name: |
4-(N,N-Dimethylsulfamoyl)-2-methylphenylboronic Acid |
CAS: |
957034-82-1 |
Synonyms: |
[4-(dimethylsulfamoyl)-2-methylphenyl]boronic acid; [4-(dimethylsulfamoyl)-2-methylphenyl]boronic acid |
IUPAC Name: | [4-(dimethylsulfamoyl)-2-methylphenyl]boronic acid |
Description: | 4-(N,N-Dimethylsulfamoyl)-2-methylphenylboronic Acid (CAS# 957034-82-1) is a useful research chemical. |
Molecular Weight: | 243.09 |
Molecular Formula: | C9H14NO4SB |
Canonical SMILES: | B(C1=C(C=C(C=C1)S(=O)(=O)N(C)C)C)(O)O |
InChI: | InChI=1S/C9H14BNO4S/c1-7-6-8(16(14,15)11(2)3)4-5-9(7)10(12)13/h4-6,12-13H,1-3H3 |
InChI Key: | KNKDICZGYPFTBK-UHFFFAOYSA-N |
Boiling Point: | 429 ℃ at 760 mmHg |
Density: | 1.33 g/cm3 |
MDL: | MFCD09475839 |
LogP: | 0.00590 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
EP-3049394-A1 | Substituted phenylalanine derivatives as modulators of factor xia | 20130926 |
EP-3049406-A1 | Substituted phenylalanine derivatives and use thereof to treat thrombotic/thromboembolic diseases | 20130926 |
US-2016237044-A1 | Substituted phenylalanine derivatives | 20130926 |
US-2016244437-A1 | Substituted phenylalanine derivatives | 20130926 |
WO-2015044167-A1 | Substituted phenylalanine derivatives as modulators of factor xia | 20130926 |
Complexity: | 325 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 243.0736593 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 243.0736593 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 86.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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