N-Tosyl-3-pyrrolecarboxylic Acid - CAS 106058-86-0
Catalog: |
BB001766 |
Product Name: |
N-Tosyl-3-pyrrolecarboxylic Acid |
CAS: |
106058-86-0 |
Synonyms: |
1-(4-methylphenyl)sulfonyl-3-pyrrolecarboxylic acid; 1-(4-methylphenyl)sulfonylpyrrole-3-carboxylic acid |
IUPAC Name: | 1-(4-methylphenyl)sulfonylpyrrole-3-carboxylic acid |
Description: | N-Tosyl-3-pyrrolecarboxylic Acid (CAS# 106058-86-0) is a useful research chemical. |
Molecular Weight: | 265.29 |
Molecular Formula: | C12H11NO4S |
Canonical SMILES: | CC1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(=O)O |
InChI: | InChI=1S/C12H11NO4S/c1-9-2-4-11(5-3-9)18(16,17)13-7-6-10(8-13)12(14)15/h2-8H,1H3,(H,14,15) |
InChI Key: | UYHPMGMXSFLPOF-UHFFFAOYSA-N |
Boiling Point: | 501.8 ℃ at 760 mmHg |
Density: | 1.37 g/cm3 |
Storage: | Keep in dark place, Sealed in dry, Room Temperature |
MDL: | MFCD00145013 |
LogP: | 2.81250 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
JP-2013234180-A | Pharmaceutical use of amide derivatives | 20120413 |
JP-5925723-B2 | Pharmaceutical use of amide derivatives | 20120413 |
US-2015329538-A1 | Amides as pim inhibitors | 20120228 |
US-9394297-B2 | Amides as pim inhibitors | 20120228 |
WO-2013130660-A1 | Amides as pim inhibitors | 20120228 |
Complexity: | 406 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 265.04087901 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 265.04087901 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 84.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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