Home Cart 0 Sign in  

[ CAS No. 4421-08-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4421-08-3
Chemical Structure| 4421-08-3
Structure of 4421-08-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 4421-08-3 ]

Related Doc. of [ 4421-08-3 ]

Alternatived Products of [ 4421-08-3 ]

Product Details of [ 4421-08-3 ]

CAS No. :4421-08-3 MDL No. :MFCD00001820
Formula : C8H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QJRWLNLUIAJTAD-UHFFFAOYSA-N
M.W : 149.15 Pubchem ID :78135
Synonyms :

Calculated chemistry of [ 4421-08-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.67
TPSA : 53.25 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 : Yes
Log Kp (skin permeation) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 0.51
Log Po/w (SILICOS-IT) : 1.31
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.44
Solubility : 5.38 mg/ml ; 0.0361 mol/l
Class : Very soluble
Log S (Ali) : -1.23
Solubility : 8.79 mg/ml ; 0.0589 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.02
Solubility : 1.43 mg/ml ; 0.00962 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 4421-08-3 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4421-08-3 ]

* 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 [ 4421-08-3 ]
  • Downstream synthetic route of [ 4421-08-3 ]

[ 4421-08-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 4421-08-3 ]
  • [ 2444-46-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2006, vol. 16, # 1, p. 208 - 212
  • 2
  • [ 2150-38-1 ]
  • [ 4421-08-3 ]
  • [ 52805-46-6 ]
Reference: [1] Synthesis, 1998, # 3, p. 329 - 332
  • 3
  • [ 2024-83-1 ]
  • [ 4421-08-3 ]
  • [ 52805-46-6 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 33, p. 6363 - 6373
  • 4
  • [ 4421-08-3 ]
  • [ 84102-89-6 ]
Reference: [1] Patent: KR101614164, 2016, B1,
  • 5
  • [ 4421-08-3 ]
  • [ 196603-96-0 ]
Reference: [1] Patent: CN108558828, 2018, A,
[2] Patent: CN108558828, 2018, A,
  • 6
  • [ 4421-08-3 ]
  • [ 236750-65-5 ]
Reference: [1] Patent: CN106957274, 2017, A,
  • 7
  • [ 4421-08-3 ]
  • [ 21962-45-8 ]
Reference: [1] Patent: KR101614164, 2016, B1,
  • 8
  • [ 4421-08-3 ]
  • [ 1255580-76-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 17, p. 6139 - 6150
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 4421-08-3 ]

Aryls

Chemical Structure| 173900-47-5

[ 173900-47-5 ]

4-Hydroxy-3-methoxy-5-methylbenzonitrile

Similarity: 0.98

Chemical Structure| 60758-86-3

[ 60758-86-3 ]

3-Ethoxy-4-methoxybenzonitrile

Similarity: 0.95

Chemical Structure| 60758-87-4

[ 60758-87-4 ]

3,4-Diethoxybenzonitrile

Similarity: 0.95

Chemical Structure| 1527-89-5

[ 1527-89-5 ]

3-Methoxybenzonitrile

Similarity: 0.95

Chemical Structure| 473923-98-7

[ 473923-98-7 ]

3-Methoxy-5-methylbenzonitrile

Similarity: 0.95

Ethers

Chemical Structure| 173900-47-5

[ 173900-47-5 ]

4-Hydroxy-3-methoxy-5-methylbenzonitrile

Similarity: 0.98

Chemical Structure| 60758-86-3

[ 60758-86-3 ]

3-Ethoxy-4-methoxybenzonitrile

Similarity: 0.95

Chemical Structure| 60758-87-4

[ 60758-87-4 ]

3,4-Diethoxybenzonitrile

Similarity: 0.95

Chemical Structure| 1527-89-5

[ 1527-89-5 ]

3-Methoxybenzonitrile

Similarity: 0.95

Chemical Structure| 473923-98-7

[ 473923-98-7 ]

3-Methoxy-5-methylbenzonitrile

Similarity: 0.95

Nitriles

Chemical Structure| 173900-47-5

[ 173900-47-5 ]

4-Hydroxy-3-methoxy-5-methylbenzonitrile

Similarity: 0.98

Chemical Structure| 60758-86-3

[ 60758-86-3 ]

3-Ethoxy-4-methoxybenzonitrile

Similarity: 0.95

Chemical Structure| 60758-87-4

[ 60758-87-4 ]

3,4-Diethoxybenzonitrile

Similarity: 0.95

Chemical Structure| 1527-89-5

[ 1527-89-5 ]

3-Methoxybenzonitrile

Similarity: 0.95

Chemical Structure| 473923-98-7

[ 473923-98-7 ]

3-Methoxy-5-methylbenzonitrile

Similarity: 0.95