Home Cart 0 Sign in  
X

[ CAS No. 195140-86-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 195140-86-4
Chemical Structure| 195140-86-4
Chemical Structure| 195140-86-4
Structure of 195140-86-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 195140-86-4 ]

Related Doc. of [ 195140-86-4 ]

Alternatived Products of [ 195140-86-4 ]

Product Details of [ 195140-86-4 ]

CAS No. :195140-86-4 MDL No. :MFCD09930873
Formula : C9H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :JOGPZXCZAZFDHV-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :22939320
Synonyms :

Calculated chemistry of [ 195140-86-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.06
TPSA : 45.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 1.74
Log Po/w (MLOGP) : 0.57
Log Po/w (SILICOS-IT) : 1.79
Consensus Log Po/w : 1.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.14
Solubility : 1.19 mg/ml ; 0.00732 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 0.916 mg/ml ; 0.00565 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.352 mg/ml ; 0.00217 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.97

Safety of [ 195140-86-4 ]

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 [ 195140-86-4 ]

* 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 [ 195140-86-4 ]
  • Downstream synthetic route of [ 195140-86-4 ]

[ 195140-86-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 33252-28-7 ]
  • [ 67-63-0 ]
  • [ 195140-86-4 ]
Reference: [1] Patent: US2010/249071, 2010, A1, . Location in patent: Page/Page column 51
[2] Patent: WO2008/130320, 2008, A2, . Location in patent: Page/Page column 152-153
  • 2
  • [ 195140-86-4 ]
  • [ 223127-05-7 ]
Reference: [1] Patent: US2010/249071, 2010, A1, . Location in patent: Page/Page column 51
[2] Patent: WO2008/130320, 2008, A2, . Location in patent: Page/Page column 152-153
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 195140-86-4 ]

Ethers

Chemical Structure| 15871-85-9

[ 15871-85-9 ]

2-Methoxypyridine-5-carbonitrile

Similarity: 0.93

Chemical Structure| 243469-66-1

[ 243469-66-1 ]

6-Methoxy-4-methylnicotinonitrile

Similarity: 0.88

Chemical Structure| 884495-35-6

[ 884495-35-6 ]

6-Isopropoxynicotinaldehyde

Similarity: 0.85

Chemical Structure| 97455-61-3

[ 97455-61-3 ]

6-Ethoxynicotinaldehyde

Similarity: 0.81

Chemical Structure| 13472-56-5

[ 13472-56-5 ]

2-Methoxy-5-methylpyridine

Similarity: 0.80

Nitriles

Chemical Structure| 15871-85-9

[ 15871-85-9 ]

2-Methoxypyridine-5-carbonitrile

Similarity: 0.93

Chemical Structure| 243469-66-1

[ 243469-66-1 ]

6-Methoxy-4-methylnicotinonitrile

Similarity: 0.88

Chemical Structure| 95891-30-8

[ 95891-30-8 ]

6-Hydroxynicotinonitrile

Similarity: 0.84

Chemical Structure| 1355196-92-7

[ 1355196-92-7 ]

6-Hydroxy-4-methylnicotinonitrile

Similarity: 0.80

Chemical Structure| 135124-71-9

[ 135124-71-9 ]

5-(Hydroxymethyl)nicotinonitrile

Similarity: 0.68

Related Parent Nucleus of
[ 195140-86-4 ]

Pyridines

Chemical Structure| 15871-85-9

[ 15871-85-9 ]

2-Methoxypyridine-5-carbonitrile

Similarity: 0.93

Chemical Structure| 243469-66-1

[ 243469-66-1 ]

6-Methoxy-4-methylnicotinonitrile

Similarity: 0.88

Chemical Structure| 884495-35-6

[ 884495-35-6 ]

6-Isopropoxynicotinaldehyde

Similarity: 0.85

Chemical Structure| 95891-30-8

[ 95891-30-8 ]

6-Hydroxynicotinonitrile

Similarity: 0.84

Chemical Structure| 97455-61-3

[ 97455-61-3 ]

6-Ethoxynicotinaldehyde

Similarity: 0.81