3,5-Dimethylisonicotinic acid

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CAS Number

544703-96-0

Synonyms

3,5-Dimethylpyridine-4-carboxylic acid

MDL Number

MFCD10000609

Purity

=95%

Smiles

Cc1cncc(C)c1C(=O)O

Storage Conditions

Store at 2-8°C

Chemical Information

3,5-Dimethylpyridine-4-carboxylic acid

CAS Number	544703-96-0
PubChem CID	44558093
IUPAC Name	3,5-dimethylpyridine-4-carboxylic acid
Molecular Formula	C8H9NO2
Molecular Weight	151.16
XLogP	1.1
Topological Polar Surface Area	50.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	148

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)

InChIKey

BFPAYNUFGZDADB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 544703-96-0

CID: 44558093

Formula: C8H9NO2

MW: 151.16

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	151.16
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	151.063328530
Monoisotopic Mass	151.063328530
Topological Polar Surface Area	50.2 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	148
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1058746-01	2,3-Dimethylisonicotinic acid hydrochloride
OR54337-01	2,6-Dimethylisonicotinic acid
OR936533-01	3,5,5-Trimethylhexanoic acid
OR1028209-01	3,3',5-TrIIodothyroacetic Acid
OR1039467-01	[3,3'-Bipyridine]-5,5'-dicarboxylic acid
OR1098538-01	3,5-diisopropylbenzoic acid
BUP19207	3,5-Dihydroxybenzoic acid
OR4988-01	3,5-Dimethylbenzoic acid
OR10442-01	3,5-Dichlorobenzeneboronic acid
OR315085-01	3,5-Dibromopicolinic acid

Catalog	Name
420936-01	2,6-Dimethylisonicotinic acid
HJB36349	2,6-dimethylisonicotinic acid hcl
FT28150-01	3,5,3',5'-Tetraiodothyroacetic acid
sc-231969C	3,3',5,5'-Tetraiodothyroacetic acid
FT66242-01	3,3',5,5'-Tetraiodothyroformic acid
abx186254-01	3,5,5-Trimethylhexanoic Acid
34825450-01	3,3',5-Triiodothyroacetic acid, free acid
IQB75491-01	5,5,5-Trifluoro-3,3-dimethylpentanoic acid
147-AAT	Cyanine 3.5 acid [equivalent to Cy3.5® acid]
sc-216566B	3,3',5-Triiodothyropropionic Acid