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3719-45-7

3719-45-7

1-Methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid

Synonyms
  • 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylic acid
  • 3719-45-7
  • 1-methyl-6-oxopyridine-3-carboxylic acid
  • NUDIFLORIC ACID
  • 1-Methyl-6-oxo-1,6-dihydro-pyridine-3-carboxylic acid
Molecular Formula
C7H7NO3

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description

Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula
C7H7NO3
Iupac Name
1-methyl-6-oxopyridine-3-carboxylic acid
Canonical Smiles
CN1C=C(C=CC1=O)C(=O)O
StdInChi
InChI=1S/C7H7NO3/c1-8-4-5(7(10)11)2-3-6(8)9/h2-4H,1H3,(H,10,11)
StdInChiKey
RGZCKPXTNJAWMR-UHFFFAOYSA-N
Appearance
Not Available
Molecular Weight
153.14
Exact Mass
153.042593085
Average Mass
153.135 Da
Monoisotopic Mass
153.042593085
Boiling Point
329.6±35.0 °C at 760 mmHg
Experimental Melting Point
240-245 °C
Flash Point
153.2±25.9 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization
62.9±6.0 kJ/mol
Refractive Index
1.578
Molar Refractivity
36.8±0.3 cm3
Polar Surface Area
57.6 Ų
Polarizability
14.6±0.5 10-24cm3
Surface Tension
58.0±3.0 dyne/cm
Molar Volume
110.8±3.0 cm3
Experimental Logp
-0.5279
xLogP3AA
-0.4
Acd LogP
-0.45
Acd LogD Ph55
-2.57
Acd Bcf Ph55
1.00
Acd Koc Ph55
1.00
Acd LogD Ph74
-4.05
Acd Bcf Ph74
1.00
Acd Koc Ph74
1.00
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Heavy Atom Count
11
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
H Bond Acceptors
4
H Bond Donors
1
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
265
Compound is Canonicalized
Yes

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