3,4,5-Trimethoxyaniline - CAS 24313-88-0
Catalog: |
BB018409 |
Product Name: |
3,4,5-Trimethoxyaniline |
CAS: |
24313-88-0 |
Synonyms: |
3,4,5-trimethoxyaniline |
IUPAC Name: | 3,4,5-trimethoxyaniline |
Description: | 3,4,5-Trimethoxyaniline (CAS# 24313-88-0) is used in the preparation of a novel class of anticancer agents. |
Molecular Weight: | 183.20 |
Molecular Formula: | C9H13NO3 |
Canonical SMILES: | COC1=CC(=CC(=C1OC)OC)N |
InChI: | InChI=1S/C9H13NO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,10H2,1-3H3 |
InChI Key: | XEFRNCLPPFDWAC-UHFFFAOYSA-N |
Boiling Point: | 300.4 ℃ at 760 mmHg |
Purity: | 98 % |
Density: | 1.118 g/cm3 |
Appearance: | Off-white to beige-brown, grey or pink powder |
MDL: | MFCD00008393 |
LogP: | 1.87580 |
GHS Hazard Statement: | H302 (14.58%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21580127 | 20091224 | 2-Meth-oxy-3-[(3,4,5-trimethoxy-anilino)methyl-idene]-3,4-dihydro-2H-1-benzopyran-4-one | Acta crystallographica. Section E, Structure reports online |
9046337 | 19970214 | Synthesis and dihydrofolate reductase inhibitory activities of 2,4-diamino-5-deaza and 2,4-diamino-5,10-dideaza lipophilic antifolates | Journal of medicinal chemistry |
Complexity: | 140 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 183.08954328 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 183.08954328 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 53.7 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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