4-Acetyl-1H-pyrrole-2-carboxylic acid - CAS 16168-93-7
Catalog: |
BB011772 |
Product Name: |
4-Acetyl-1H-pyrrole-2-carboxylic acid |
CAS: |
16168-93-7 |
Synonyms: |
4-acetyl-1H-pyrrole-2-carboxylic acid; 4-acetyl-1H-pyrrole-2-carboxylic acid |
IUPAC Name: | 4-acetyl-1H-pyrrole-2-carboxylic acid |
Description: | 4-Acetyl-1H-pyrrole-2-carboxylic acid (CAS# 16168-93-7) is a useful research chemical. |
Molecular Weight: | 153.14 |
Molecular Formula: | C7H7NO3 |
Canonical SMILES: | CC(=O)C1=CNC(=C1)C(=O)O |
InChI: | InChI=1S/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2-3,8H,1H3,(H,10,11) |
InChI Key: | VVIPTQFODJDSQU-UHFFFAOYSA-N |
Boiling Point: | 420.1 ℃ at 760 mmHg |
Melting Point: | 229-232 ℃ |
Purity: | 95 % |
Density: | 1.369 g/cm3 |
MDL: | MFCD02571849 |
LogP: | 0.91550 |
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 |
AU-2012270029-A1 | Compositions and methods for modulating a kinase | 20110607 |
AU-2012270029-B2 | Compositions and methods for modulating a kinase | 20110607 |
CA-2837268-A1 | Compositions and methods for modulating a kinase | 20110607 |
CA-2837268-C | Compositions and methods for modulating a kinase | 20110607 |
EP-2718290-A2 | Compositions and methods for modulating a kinase | 20110607 |
Complexity: | 190 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 153.042593085 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 153.042593085 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 70.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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