2-Methylindole-3-carboxaldehyde - CAS 5416-80-8
Catalog: |
BB028540 |
Product Name: |
2-Methylindole-3-carboxaldehyde |
CAS: |
5416-80-8 |
Synonyms: |
1H-Indole-3-carboxaldehyde, 2-methyl-; 2-Methyl-1H-indole-3-carboxaldehyde; Indole-3-carboxaldehyde, 2-methyl-; 2-Methyl-3-formylindole; 3-Formyl-2-methylindole; NSC 11895 |
IUPAC Name: | 2-methyl-1H-indole-3-carbaldehyde |
Molecular Weight: | 159.18 |
Molecular Formula: | C10H9NO |
Canonical SMILES: | CC1=C(C2=CC=CC=C2N1)C=O |
InChI: | InChI=1S/C10H9NO/c1-7-9(6-12)8-4-2-3-5-10(8)11-7/h2-6,11H,1H3 |
InChI Key: | CYZIVXOEJNAIBS-UHFFFAOYSA-N |
Boiling Point: | 344.3±22.0°C at 760 mmHg |
Melting Point: | 196°C |
Purity: | 95% |
Density: | 1.226±0.06 g/cm3 |
Solubility: | Soluble in Methanol |
Appearance: | Brown Powder |
Storage: | Store at RT |
MDL: | MFCD00012077 |
LogP: | 2.28880 |
GHS Hazard Statement: | H302 (92.68%): 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 |
CN-112479972-A | Synthesis method of 5-iodoindole compound | 20210128 |
CN-112679540-A | Chiral sulfinamide phosphine compound Na-Phos based on indole ring skeleton and preparation method thereof | 20201204 |
WO-2021200934-A1 | Antimalarial drug | 20200330 |
CN-111039929-A | Antitumor compound NY and series derivatives thereof | 20191230 |
WO-2021116999-A1 | Compounds and compositions for the treatment of tumors | 20191211 |
PMID | Publication Date | Title | Journal |
21201561 | 20080130 | (2-Methyl-1-phenyl-sulfonyl-1H-indol-3-yl)methanol | Acta crystallographica. Section E, Structure reports online |
15962942 | 20050601 | Prediction of genotoxicity of chemical compounds by statistical learning methods | Chemical research in toxicology |
Complexity: | 181 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 159.068413911 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 159.068413911 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 32.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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