Home Cart 0 Sign in  

[ CAS No. 3034-34-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 3034-34-2
Chemical Structure| 3034-34-2
Structure of 3034-34-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 3034-34-2 ]

Related Doc. of [ 3034-34-2 ]

Alternatived Products of [ 3034-34-2 ]

Product Details of [ 3034-34-2 ]

CAS No. :3034-34-2 MDL No. :MFCD00017133
Formula : C8H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :FUKWTMJZHKZKFA-UHFFFAOYSA-N
M.W : 146.15 Pubchem ID :76427
Synonyms :

Calculated chemistry of [ 3034-34-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.25
TPSA : 66.88 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 0.48
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.39
Solubility : 6.01 mg/ml ; 0.0411 mol/l
Class : Very soluble
Log S (Ali) : -1.45
Solubility : 5.14 mg/ml ; 0.0352 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.05
Solubility : 1.3 mg/ml ; 0.00889 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 3034-34-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P301+P310-P305+P351+P338 UN#:3439
Hazard Statements:H301-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3034-34-2 ]

* 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 [ 3034-34-2 ]
  • Downstream synthetic route of [ 3034-34-2 ]

[ 3034-34-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 3034-34-2 ]
  • [ 59855-11-7 ]
Reference: [1] Patent: US5418233, 1995, A,
  • 2
  • [ 3034-34-2 ]
  • [ 20188-40-3 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 10, p. 9125 - 9130
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 3034-34-2 ]

Aryls

Chemical Structure| 453566-47-7

[ 453566-47-7 ]

3-Cyano-5-methylbenzamide

Similarity: 1.00

Chemical Structure| 3441-01-8

[ 3441-01-8 ]

3-Cyanobenzamide

Similarity: 1.00

Chemical Structure| 1261674-89-8

[ 1261674-89-8 ]

4-Cyano-3-methylbenzamide

Similarity: 0.91

Chemical Structure| 453566-47-7

[ 453566-47-7 ]

3-Cyano-5-methylbenzamide

Similarity: 1.00

Chemical Structure| 3441-01-8

[ 3441-01-8 ]

3-Cyanobenzamide

Similarity: 1.00

Amides

Chemical Structure| 453566-47-7

[ 453566-47-7 ]

3-Cyano-5-methylbenzamide

Similarity: 1.00

Chemical Structure| 3441-01-8

[ 3441-01-8 ]

3-Cyanobenzamide

Similarity: 1.00

Chemical Structure| 1261674-89-8

[ 1261674-89-8 ]

4-Cyano-3-methylbenzamide

Similarity: 0.91

Chemical Structure| 453566-47-7

[ 453566-47-7 ]

3-Cyano-5-methylbenzamide

Similarity: 1.00

Chemical Structure| 3441-01-8

[ 3441-01-8 ]

3-Cyanobenzamide

Similarity: 1.00

Amines

Chemical Structure| 453566-47-7

[ 453566-47-7 ]

3-Cyano-5-methylbenzamide

Similarity: 1.00

Chemical Structure| 3441-01-8

[ 3441-01-8 ]

3-Cyanobenzamide

Similarity: 1.00

Chemical Structure| 1261674-89-8

[ 1261674-89-8 ]

4-Cyano-3-methylbenzamide

Similarity: 0.91

Chemical Structure| 453566-47-7

[ 453566-47-7 ]

3-Cyano-5-methylbenzamide

Similarity: 1.00

Chemical Structure| 3441-01-8

[ 3441-01-8 ]

3-Cyanobenzamide

Similarity: 1.00

Nitriles

Chemical Structure| 453566-47-7

[ 453566-47-7 ]

3-Cyano-5-methylbenzamide

Similarity: 1.00

Chemical Structure| 3441-01-8

[ 3441-01-8 ]

3-Cyanobenzamide

Similarity: 1.00

Chemical Structure| 1261674-89-8

[ 1261674-89-8 ]

4-Cyano-3-methylbenzamide

Similarity: 0.91

Chemical Structure| 453566-47-7

[ 453566-47-7 ]

3-Cyano-5-methylbenzamide

Similarity: 1.00

Chemical Structure| 3441-01-8

[ 3441-01-8 ]

3-Cyanobenzamide

Similarity: 1.00