1-Benzylindole-3-carboxylic Acid - CAS 27018-76-4
Catalog: |
BB019440 |
Product Name: |
1-Benzylindole-3-carboxylic Acid |
CAS: |
27018-76-4 |
Synonyms: |
1-(phenylmethyl)-3-indolecarboxylic acid; 1-benzylindole-3-carboxylic acid |
IUPAC Name: | 1-benzylindole-3-carboxylic acid |
Description: | 1-Benzylindole-3-carboxylic Acid (CAS# 27018-76-4) is used in preparation of thiazole carboxamides as protein secretion inhibitors for treatment of cancer and inflammation. |
Molecular Weight: | 251.28 |
Molecular Formula: | C16H13NO2 |
Canonical SMILES: | C1=CC=C(C=C1)CN2C=C(C3=CC=CC=C32)C(=O)O |
InChI: | InChI=1S/C16H13NO2/c18-16(19)14-11-17(10-12-6-2-1-3-7-12)15-9-5-4-8-13(14)15/h1-9,11H,10H2,(H,18,19) |
InChI Key: | LVYDDRHDOKXFMW-UHFFFAOYSA-N |
Boiling Point: | 496.3 °C at 760 mmHg |
Density: | 1.19 g/cm3 |
Solubility: | Soluble in DCM |
Appearance: | Solid |
MDL: | MFCD00057094 |
LogP: | 3.38780 |
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 |
US-2019202853-A1 | Dna polymerase beta inhibitors | 20160819 |
US-10711027-B2 | DNA polymerase beta inhibitors | 20160819 |
JP-2017171619-A | Novel indole derivatives and pharmaceuticals containing the same | 20160324 |
KR-20150095606-A | Slurry Composition for Chemical Mechanical Polishing | 20150803 |
CN-103980195-A | Amide-type phenylpiperazine derivative, and salt and application thereof in preparing medicine for treating benign prostatic hyperplasia | 20140428 |
PMID | Publication Date | Title | Journal |
21443218 | 20110428 | Analogues and derivatives of oncrasin-1, a novel inhibitor of the C-terminal domain of RNA polymerase II and their antitumor activities | Journal of medicinal chemistry |
Complexity: | 325 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 251.094628657 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 251.094628657 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 42.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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