1,4-Dimethylimidazole-5-carboxylic Acid - CAS 78449-67-9

Catalog:	BB036170
Product Name:	1,4-Dimethylimidazole-5-carboxylic Acid
CAS:	78449-67-9
Synonyms:	3,5-dimethyl-4-imidazolecarboxylic acid; 3,5-dimethylimidazole-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	3,5-dimethylimidazole-4-carboxylic acid
Description:	1,4-Dimethylimidazole-5-carboxylic Acid (CAS# 78449-67-9) is a useful research chemical.
Molecular Weight:	140.14
Molecular Formula:	C6H8N2O2
Canonical SMILES:	CC1=C(N(C=N1)C)C(=O)O
InChI:	InChI=1S/C6H8N2O2/c1-4-5(6(9)10)8(2)3-7-4/h3H,1-2H3,(H,9,10)
InChI Key:	OPSKQGQJCODPET-UHFFFAOYSA-N
LogP:	0.42670

Publication Number	Title	Priority Date
EP-3822268-A1	Substituted hydantoinamides as adamts7 antagonists	20191115
WO-2020085493-A1	Novel indazole compound or salt thereof	20181026
US-2021107914-A1	OX2R Compounds	20180327
US-2021163494-A1	OX2R Compounds	20180327
US-2013281324-A1	Bi-functinal complexes and methods for making and using such complexes	20100416

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	149
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.058577502
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	140.058577502
Rotatable Bond Count:	1
Topological Polar Surface Area:	55.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.3