3,5-Dimethylisonicotinic Acid - CAS 544703-96-0

Catalog:	BB028689
Product Name:	3,5-Dimethylisonicotinic Acid
CAS:	544703-96-0
Synonyms:	3,5-dimethyl-4-pyridinecarboxylic acid; 3,5-dimethylpyridine-4-carboxylic acid

Technical Data

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Computed Properties

IUPAC Name:	3,5-dimethylpyridine-4-carboxylic acid
Description:	3,5-Dimethylisonicotinic Acid (CAS# 544703-96-0) is a useful research chemical.
Molecular Weight:	151.16
Molecular Formula:	C8H9NO2
Canonical SMILES:	CC1=CN=CC(=C1C(=O)O)C
InChI:	InChI=1S/C8H9NO2/c1-5-3-9-4-6(2)7(5)8(10)11/h3-4H,1-2H3,(H,10,11)
InChI Key:	BFPAYNUFGZDADB-UHFFFAOYSA-N
Boiling Point:	387.9 °C at 760 mmHg
Density:	1.183 g/cm³
LogP:	1.39660

Publication Number	Title	Priority Date
US-2020109141-A1	Amino acid compounds and methods of use	20181008
WO-2020076862-A1	Amino acid compounds and methods of use	20181008
TW-202028179-A	Amino acid compounds and methods of use	20181008
CN-113195053-A	Amino acid compounds and methods of use	20181008
EP-3863711-A1	Amino acid compounds and methods of use	20181008

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Carbonyl Compounds

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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:	148
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	151.063328530
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	151.063328530
Rotatable Bond Count:	1
Topological Polar Surface Area:	50.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1