Home Cart 0 Sign in  
X

[ CAS No. 27012-22-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 27012-22-2
Chemical Structure| 27012-22-2
Chemical Structure| 27012-22-2
Structure of 27012-22-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 27012-22-2 ]

Related Doc. of [ 27012-22-2 ]

Alternatived Products of [ 27012-22-2 ]

Product Details of [ 27012-22-2 ]

CAS No. :27012-22-2 MDL No. :MFCD04114180
Formula : C12H11N Boiling Point : -
Linear Structure Formula :CH3C5H3NC6H5 InChI Key :ZYLPQYYLLRBVOK-UHFFFAOYSA-N
M.W : 169.22 Pubchem ID :47467
Synonyms :

Calculated chemistry of [ 27012-22-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.64
TPSA : 12.89 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.41
Log Po/w (SILICOS-IT) : 3.53
Consensus Log Po/w : 2.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.67
Solubility : 0.0359 mg/ml ; 0.000212 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.0687 mg/ml ; 0.000406 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.92
Solubility : 0.00203 mg/ml ; 0.000012 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 27012-22-2 ]

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 [ 27012-22-2 ]

* 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 [ 27012-22-2 ]
  • Downstream synthetic route of [ 27012-22-2 ]

[ 27012-22-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 27012-22-2 ]
  • [ 29051-44-3 ]
Reference: [1] Tetrahedron Letters, 1959, # 8, p. 1[2] Canadian Journal of Chemistry, 1960, vol. 38, p. 761,770
[3] Patent: US5872136, 1999, A,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 27012-22-2 ]

Aryls

Chemical Structure| 1008-89-5

[ 1008-89-5 ]

2-Phenylpyridine

Similarity: 0.98

Chemical Structure| 3475-21-6

[ 3475-21-6 ]

4-Methyl-2-phenylpyridine

Similarity: 0.95

Chemical Structure| 10273-90-2

[ 10273-90-2 ]

3-Methyl-2-phenylpyridine

Similarity: 0.95

Chemical Structure| 10273-89-9

[ 10273-89-9 ]

2-(o-tolyl)pyridine

Similarity: 0.93

Chemical Structure| 18471-73-3

[ 18471-73-3 ]

4-(2-Pyridyl)aniline

Similarity: 0.87

Related Parent Nucleus of
[ 27012-22-2 ]

Pyridines

Chemical Structure| 1008-89-5

[ 1008-89-5 ]

2-Phenylpyridine

Similarity: 0.98

Chemical Structure| 3475-21-6

[ 3475-21-6 ]

4-Methyl-2-phenylpyridine

Similarity: 0.95

Chemical Structure| 10273-90-2

[ 10273-90-2 ]

3-Methyl-2-phenylpyridine

Similarity: 0.95

Chemical Structure| 10273-89-9

[ 10273-89-9 ]

2-(o-tolyl)pyridine

Similarity: 0.93

Chemical Structure| 695-98-7

[ 695-98-7 ]

2,3,5-Trimethylpyridine

Similarity: 0.90