Home Cart 0 Sign in  
X

[ CAS No. 1305711-34-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 1305711-34-5
Chemical Structure| 1305711-34-5
Chemical Structure| 1305711-34-5
Structure of 1305711-34-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1305711-34-5 ]

Related Doc. of [ 1305711-34-5 ]

Alternatived Products of [ 1305711-34-5 ]

Product Details of [ 1305711-34-5 ]

CAS No. :1305711-34-5 MDL No. :MFCD13176793
Formula : C9H11N3O Boiling Point : -
Linear Structure Formula :- InChI Key :NYVQTRCMCJMRST-UHFFFAOYSA-N
M.W : 177.20 Pubchem ID :75365498
Synonyms :

Calculated chemistry of [ 1305711-34-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.22
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.89
TPSA : 53.07 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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 0.67
Consensus Log Po/w : 1.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.3 mg/ml ; 0.00733 mol/l
Class : Soluble
Log S (Ali) : -1.9
Solubility : 2.23 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.24
Solubility : 1.02 mg/ml ; 0.00577 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.94

Safety of [ 1305711-34-5 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1305711-34-5 ]

* 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.

  • Downstream synthetic route of [ 1305711-34-5 ]

[ 1305711-34-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 94088-46-7 ]
  • [ 60-34-4 ]
  • [ 1305711-34-5 ]
YieldReaction ConditionsOperation in experiment
91% In ethanol;Reflux; General procedure: A mixture of benzonitrile 1 (10.0 mmol) and methylhydrazine (2.8 mL, 50.0 mmol) in EtOH (10.0 mL) was heated to reflux overnight. The mixture was cooled to rt and then concentrated. H2O (10.0 mL) and EtOAc (20.0 mL) were added to the residue. The organic layer was washed with H2O (10.0 mL), brine (10.0 mL), dried over Na2SO4, filtered, and concentrated in vacuo. The residue was subjected to silica-gel chromatography by using EtOAc/hexanes (1:1) as eluent to give the product 2.
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1305711-34-5 ]

Ethers

Chemical Structure| 1000018-07-4

[ 1000018-07-4 ]

1-Methyl-4-phenoxy-1H-indazol-3-amine

Similarity: 0.98

Chemical Structure| 1031927-24-8

[ 1031927-24-8 ]

6-Methoxy-1-methyl-1H-indazol-3-amine

Similarity: 0.97

Chemical Structure| 886362-07-8

[ 886362-07-8 ]

4-Methoxy-1H-indazol-3-amine

Similarity: 0.84

Chemical Structure| 1000018-07-4

[ 1000018-07-4 ]

1-Methyl-4-phenoxy-1H-indazol-3-amine

Similarity: 0.98

Chemical Structure| 1031927-24-8

[ 1031927-24-8 ]

6-Methoxy-1-methyl-1H-indazol-3-amine

Similarity: 0.97

Amines

Chemical Structure| 1000018-07-4

[ 1000018-07-4 ]

1-Methyl-4-phenoxy-1H-indazol-3-amine

Similarity: 0.98

Chemical Structure| 1031927-24-8

[ 1031927-24-8 ]

6-Methoxy-1-methyl-1H-indazol-3-amine

Similarity: 0.97

Chemical Structure| 1031876-62-6

[ 1031876-62-6 ]

3-Amino-1-methyl-1H-indazol-6-ol

Similarity: 0.90

Chemical Structure| 1000018-07-4

[ 1000018-07-4 ]

1-Methyl-4-phenoxy-1H-indazol-3-amine

Similarity: 0.98

Chemical Structure| 1031927-24-8

[ 1031927-24-8 ]

6-Methoxy-1-methyl-1H-indazol-3-amine

Similarity: 0.97

Related Parent Nucleus of
[ 1305711-34-5 ]

Indazoles

Chemical Structure| 1000018-07-4

[ 1000018-07-4 ]

1-Methyl-4-phenoxy-1H-indazol-3-amine

Similarity: 0.98

Chemical Structure| 1031927-24-8

[ 1031927-24-8 ]

6-Methoxy-1-methyl-1H-indazol-3-amine

Similarity: 0.97

Chemical Structure| 1031876-62-6

[ 1031876-62-6 ]

3-Amino-1-methyl-1H-indazol-6-ol

Similarity: 0.90

Chemical Structure| 1000018-07-4

[ 1000018-07-4 ]

1-Methyl-4-phenoxy-1H-indazol-3-amine

Similarity: 0.98

Chemical Structure| 1031927-24-8

[ 1031927-24-8 ]

6-Methoxy-1-methyl-1H-indazol-3-amine

Similarity: 0.97