Methyl 3-(5-Tetrazolyl)benzoate - CAS 148345-63-5

Catalog:	BB010290
Product Name:	Methyl 3-(5-Tetrazolyl)benzoate
CAS:	148345-63-5
Synonyms:	3-(2H-tetrazol-5-yl)benzoic acid methyl ester; methyl 3-(2H-tetrazol-5-yl)benzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-(2H-tetrazol-5-yl)benzoate
Description:	Methyl 3-(5-Tetrazolyl)benzoate (CAS# 148345-63-5) is a useful research chemical.
Molecular Weight:	204.19
Molecular Formula:	C9H8N4O2
Canonical SMILES:	COC(=O)C1=CC=CC(=C1)C2=NNN=N2
InChI:	InChI=1S/C9H8N4O2/c1-15-9(14)7-4-2-3-6(5-7)8-10-12-13-11-8/h2-5H,1H3,(H,10,11,12,13)
InChI Key:	XHDHEDITROOBDC-UHFFFAOYSA-N
MDL:	MFCD20134211
LogP:	0.65330

Publication Number	Title	Priority Date
DE-102013016573-A1	1-Tetrazolylpropan-2-ones as inhibitors of cytosolic phospholipase A2 and fatty acid amide hydrolase, in particular suitable for topical application	20131004
EP-2099788-A1	Cyclically substituted 3,5-dicyano-2-thiopyridines and use thereof	20061201
EP-2099788-B1	Cyclically substituted 3,5-dicyano-2-thiopyridines and use thereof	20061201
ES-2402787-T3	Cyclic substituted 3,5-Diciane-2-thiopyridines and their use	20061201
JP-2010510998-A	Ring-substituted 3,5-dicyano-2-thiopyridines and uses thereof	20061201

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Related Functional Groups

Carbonyl Compounds

[1427004-19-0]
DBCO-PEG4-NHS ester
[1035840-45-9]
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[957292-12-5]
2-(3-Cyclopropyl-1H-pyrazol-1-yl)acetic acid
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester

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:	236
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	204.06472551
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	204.06472551
Rotatable Bond Count:	3
Topological Polar Surface Area:	80.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1