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

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Computed Properties

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

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

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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

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