Home Cart 0 Sign in  
X

[ CAS No. 27613-36-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 27613-36-1
Chemical Structure| 27613-36-1
Chemical Structure| 27613-36-1
Structure of 27613-36-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 27613-36-1 ]

Related Doc. of [ 27613-36-1 ]

Alternatived Products of [ 27613-36-1 ]

Product Details of [ 27613-36-1 ]

CAS No. :27613-36-1 MDL No. :MFCD12197728
Formula : C9H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :MGIDYGYXTDXIGD-UHFFFAOYSA-N
M.W :145.16 Pubchem ID :18187148
Synonyms :

Calculated chemistry of [ 27613-36-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.51
TPSA : 40.86 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 2.42
Consensus Log Po/w : 1.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.0
Solubility : 1.44 mg/ml ; 0.00991 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 1.69 mg/ml ; 0.0116 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.232 mg/ml ; 0.0016 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.45

Safety of [ 27613-36-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 27613-36-1 ]

* 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 [ 27613-36-1 ]
  • Downstream synthetic route of [ 27613-36-1 ]

[ 27613-36-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 315188-34-2 ]
  • [ 27613-36-1 ]
Reference: [1] Patent: US6593335, 2003, B1,
  • 2
  • [ 80466-34-8 ]
  • [ 2407-68-3 ]
  • [ 27613-36-1 ]
Reference: [1] Chemical Communications, 2018, vol. 54, # 54, p. 7475 - 7478
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 27613-36-1 ]

Aryls

Chemical Structure| 27613-33-8

[ 27613-33-8 ]

2-Formyl-5-methylbenzonitrile

Similarity: 0.97

Chemical Structure| 27609-91-2

[ 27609-91-2 ]

4-Formyl-3-methylbenzonitrile

Similarity: 0.94

Chemical Structure| 105-07-7

[ 105-07-7 ]

4-Formylbenzonitrile

Similarity: 0.94

Chemical Structure| 7468-67-9

[ 7468-67-9 ]

2-Formylbenzonitrile

Similarity: 0.94

Chemical Structure| 24964-64-5

[ 24964-64-5 ]

3-Formylbenzonitrile

Similarity: 0.94

Aldehydes

Chemical Structure| 27613-33-8

[ 27613-33-8 ]

2-Formyl-5-methylbenzonitrile

Similarity: 0.97

Chemical Structure| 27609-91-2

[ 27609-91-2 ]

4-Formyl-3-methylbenzonitrile

Similarity: 0.94

Chemical Structure| 105-07-7

[ 105-07-7 ]

4-Formylbenzonitrile

Similarity: 0.94

Chemical Structure| 7468-67-9

[ 7468-67-9 ]

2-Formylbenzonitrile

Similarity: 0.94

Chemical Structure| 24964-64-5

[ 24964-64-5 ]

3-Formylbenzonitrile

Similarity: 0.94

Nitriles

Chemical Structure| 27613-33-8

[ 27613-33-8 ]

2-Formyl-5-methylbenzonitrile

Similarity: 0.97

Chemical Structure| 27609-91-2

[ 27609-91-2 ]

4-Formyl-3-methylbenzonitrile

Similarity: 0.94

Chemical Structure| 105-07-7

[ 105-07-7 ]

4-Formylbenzonitrile

Similarity: 0.94

Chemical Structure| 7468-67-9

[ 7468-67-9 ]

2-Formylbenzonitrile

Similarity: 0.94

Chemical Structure| 24964-64-5

[ 24964-64-5 ]

3-Formylbenzonitrile

Similarity: 0.94