4-(1H-Tetrazol-1-yl)benzoic acid - CAS 78190-05-3
Catalog: |
BB036126 |
Product Name: |
4-(1H-Tetrazol-1-yl)benzoic acid |
CAS: |
78190-05-3 |
Synonyms: |
4-(tetrazol-1-yl)benzoic acid |
IUPAC Name: | 4-(tetrazol-1-yl)benzoic acid |
Description: | 4-(1H-Tetrazol-1-yl)benzoic acid (CAS# 78190-05-3) is a useful research chemical. |
Molecular Weight: | 190.16 |
Molecular Formula: | C8H6N4O2 |
Canonical SMILES: | C1=CC(=CC=C1C(=O)O)N2C=NN=N2 |
InChI: | InChI=1S/C8H6N4O2/c13-8(14)6-1-3-7(4-2-6)12-5-9-10-11-12/h1-5H,(H,13,14) |
InChI Key: | DNFUQGMGGZFYPL-UHFFFAOYSA-N |
Boiling Point: | 423.3 °C at 760 mmHg |
Purity: | 95 % |
Density: | 1.53 g/cm3 |
MDL: | MFCD00574246 |
LogP: | 0.36050 |
GHS Hazard Statement: | H302 (100%): 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 |
WO-2021102300-A1 | Piperazine compounds for inhibiting cps1 | 20191122 |
CA-2981503-A1 | Bile acid derivatives as fxr/tgr5 agonists and methods of use thereof | 20150331 |
EP-3277286-A1 | Bile acid derivatives as fxr/tgr5 agonists and methods of use thereof | 20150331 |
JP-2018510176-A | Bile acid derivatives as FXR / TGR5 agonists and methods of use thereof | 20150331 |
KR-20170131558-A | Cholanic acid derivatives as FXR / TGR5 agonists and their use | 20150331 |
PMID | Publication Date | Title | Journal |
21202179 | 20080404 | Diaqua-dimethano-lbis[4-(1H-tetra-zol-1-yl)benzoato]zinc(II) dihydrate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 215 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 190.04907545 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 190.04907545 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 80.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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