4-(1H-1,2,4-Triazol-1-yl)aniline - CAS 6523-49-5
Catalog: |
BB032677 |
Product Name: |
4-(1H-1,2,4-Triazol-1-yl)aniline |
CAS: |
6523-49-5 |
Synonyms: |
4-(1,2,4-triazol-1-yl)aniline; 4-(1,2,4-triazol-1-yl)aniline |
IUPAC Name: | 4-(1,2,4-triazol-1-yl)aniline |
Description: | 4-(1H-1,2,4-Triazol-1-yl)aniline (CAS# 6523-49-5) is used in the preparation of pyrimidine compounds that inhibit anaplastic lymphoma kinase and are useful in the treatment of cancers. |
Molecular Weight: | 160.18 |
Molecular Formula: | C8H8N4 |
Canonical SMILES: | C1=CC(=CC=C1N)N2C=NC=N2 |
InChI: | InChI=1S/C8H8N4/c9-7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,9H2 |
InChI Key: | BLNPEJXSNSBBNM-UHFFFAOYSA-N |
Boiling Point: | 375.3 ℃ at 760 mmHg |
Melting Point: | 142 ℃ |
Purity: | 95 % |
Density: | 1.32 g/cm3 |
MDL: | MFCD00171470 |
LogP: | 1.43070 |
GHS Hazard Statement: | H302 (66.67%): 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 |
21522671 | 20101218 | 4-(1,2,4-Triazol-1-yl)aniline | Acta crystallographica. Section E, Structure reports online |
Complexity: | 142 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 160.074896272 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 160.074896272 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 56.7 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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