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6-Methylnicotinic acid

CAT: 0127-OR13706-01Size: 1 gDry Ice: NoHazardous: No
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CAS Number
3222-47-7
Synonyms
6-Methylpyridine-3-carboxylic acid
MDL Number
MFCD00006341
Purity
98%
Smiles
Cc1ccc(cn1)C(=O)O

Chemical Information

6-Methylnicotinic acid
CAS Number3222-47-7
PubChem CID137860
IUPAC Name6-methylpyridine-3-carboxylic acid
Molecular FormulaC7H7NO2
Molecular Weight137.14
XLogP0.8
Topological Polar Surface Area50.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity136
SMILES
CC1=NC=C(C=C1)C(=O)O
InChI
InChI=1S/C7H7NO2/c1-5-2-3-6(4-8-5)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey
RZOKQIPOABEQAM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 6-Methylnicotinic acid
CAS: 3222-47-7
CID: 137860
Formula: C7H7NO2
MW: 137.14
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight137.14
XLogP30.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass137.047678466
Monoisotopic Mass137.047678466
Topological Polar Surface Area50.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity136
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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