1-Benzyl-2,5-dimethyl-1h-pyrrole-3-carboxylic Acid - CAS 3807-61-2
Catalog: |
BB073698 |
Product Name: |
1-Benzyl-2,5-dimethyl-1h-pyrrole-3-carboxylic Acid |
CAS: |
3807-61-2 |
Synonyms: |
1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid; 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid |
IUPAC Name: | 1-benzyl-2,5-dimethylpyrrole-3-carboxylic acid |
Description: | 1-Benzyl-2,5-dimethyl-1h-pyrrole-3-carboxylic acid |
Molecular Weight: | 229.27 |
Molecular Formula: | C14H15NO2 |
Canonical SMILES: | CC1=CC(=C(N1CC2=CC=CC=C2)C)C(=O)O |
InChI: | InChI=1S/C14H15NO2/c1-10-8-13(14(16)17)11(2)15(10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,16,17) |
InChI Key: | YBCBUHIBNNSACV-UHFFFAOYSA-N |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 273 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 229.110278721 |
Formal Charge: | 0 |
Heavy Atom Count: | 17 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 229.110278721 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 42.2Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.6 |
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