Home Cart 0 Sign in  
X

[ CAS No. 52830-20-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 52830-20-3
Chemical Structure| 52830-20-3
Chemical Structure| 52830-20-3
Structure of 52830-20-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 52830-20-3 ]

Related Doc. of [ 52830-20-3 ]

Alternatived Products of [ 52830-20-3 ]

Product Details of [ 52830-20-3 ]

CAS No. :52830-20-3 MDL No. :MFCD18819065
Formula : C8H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :ZQDCHFWHASWLKG-UHFFFAOYSA-N
M.W : 151.16 Pubchem ID :19707954
Synonyms :

Calculated chemistry of [ 52830-20-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.97
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.63
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : -0.45
Log Po/w (SILICOS-IT) : 1.49
Consensus Log Po/w : 0.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.79
Solubility : 2.44 mg/ml ; 0.0161 mol/l
Class : Very soluble
Log S (Ali) : -1.83
Solubility : 2.24 mg/ml ; 0.0148 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.17
Solubility : 1.02 mg/ml ; 0.00673 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.22

Safety of [ 52830-20-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52830-20-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 52830-20-3 ]
  • Downstream synthetic route of [ 52830-20-3 ]

[ 52830-20-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3222-55-7 ]
  • [ 52830-20-3 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 2894
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 52830-20-3 ]

Carboxylic Acids

Chemical Structure| 94015-05-1

[ 94015-05-1 ]

4-Methylnicotinic acid hydrochloride

Similarity: 0.94

Chemical Structure| 4080-54-0

[ 4080-54-0 ]

3-Ethylisonicotinic acid

Similarity: 0.93

Chemical Structure| 22047-86-5

[ 22047-86-5 ]

4,6-Dimethylnicotinic acid

Similarity: 0.91

Chemical Structure| 7159-36-6

[ 7159-36-6 ]

Isoquinoline-4-carboxylic acid

Similarity: 0.90

Chemical Structure| 4021-12-9

[ 4021-12-9 ]

3-Methylisonicotinic acid

Similarity: 0.89

Related Parent Nucleus of
[ 52830-20-3 ]

Pyridines

Chemical Structure| 94015-05-1

[ 94015-05-1 ]

4-Methylnicotinic acid hydrochloride

Similarity: 0.94

Chemical Structure| 4080-54-0

[ 4080-54-0 ]

3-Ethylisonicotinic acid

Similarity: 0.93

Chemical Structure| 22047-86-5

[ 22047-86-5 ]

4,6-Dimethylnicotinic acid

Similarity: 0.91

Chemical Structure| 33402-75-4

[ 33402-75-4 ]

Methyl 4-methylnicotinate

Similarity: 0.89

Chemical Structure| 4021-12-9

[ 4021-12-9 ]

3-Methylisonicotinic acid

Similarity: 0.89