Home Cart 0 Sign in  
X

[ CAS No. 54385-49-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 54385-49-8
Chemical Structure| 54385-49-8
Chemical Structure| 54385-49-8
Structure of 54385-49-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 54385-49-8 ]

Related Doc. of [ 54385-49-8 ]

Alternatived Products of [ 54385-49-8 ]

Product Details of [ 54385-49-8 ]

CAS No. :54385-49-8 MDL No. :MFCD06661878
Formula : C5H3N5 Boiling Point : -
Linear Structure Formula :- InChI Key :ZPICOUKAFAPIOK-UHFFFAOYSA-N
M.W : 133.11 Pubchem ID :338830
Synonyms :

Calculated chemistry of [ 54385-49-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 32.42
TPSA : 102.28 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.05
Log Po/w (XLOGP3) : 0.19
Log Po/w (WLOGP) : -0.26
Log Po/w (MLOGP) : -1.72
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : -0.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.15
Solubility : 9.32 mg/ml ; 0.07 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 1.69 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.01
Solubility : 12.9 mg/ml ; 0.0966 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 54385-49-8 ]

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 [ 54385-49-8 ]

* 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 [ 54385-49-8 ]
  • Downstream synthetic route of [ 54385-49-8 ]

[ 54385-49-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 870-46-2 ]
  • [ 670-54-2 ]
  • [ 54385-49-8 ]
Reference: [1] Patent: JP5654467, 2015, B2, . Location in patent: Paragraph 0082-0084
[2] Patent: WO2018/89786, 2018, A1, . Location in patent: Paragraph 00177
  • 2
  • [ 5745-84-6 ]
  • [ 54385-49-8 ]
Reference: [1] Patent: US5294612, 1994, A,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 54385-49-8 ]

Amines

Chemical Structure| 5453-07-6

[ 5453-07-6 ]

5-Amino-3-methyl-1H-pyrazole-4-carbonitrile

Similarity: 0.92

Chemical Structure| 1204396-41-7

[ 1204396-41-7 ]

5-Amino-1H-pyrazole-4-carbonitrile

Similarity: 0.77

Chemical Structure| 1904-24-1

[ 1904-24-1 ]

3-Amino-5-ethylpyrazole

Similarity: 0.70

Chemical Structure| 268724-49-8

[ 268724-49-8 ]

3-Methyl-1H-pyrazol-5-amine

Similarity: 0.66

Chemical Structure| 827-41-8

[ 827-41-8 ]

3-Phenyl-1H-pyrazol-5-amine

Similarity: 0.65

Nitriles

Chemical Structure| 5453-07-6

[ 5453-07-6 ]

5-Amino-3-methyl-1H-pyrazole-4-carbonitrile

Similarity: 0.92

Chemical Structure| 131661-41-1

[ 131661-41-1 ]

3-Methyl-1H-pyrazole-4-carbonitrile

Similarity: 0.81

Chemical Structure| 1204396-41-7

[ 1204396-41-7 ]

5-Amino-1H-pyrazole-4-carbonitrile

Similarity: 0.77

Chemical Structure| 36650-74-5

[ 36650-74-5 ]

1H-Pyrazole-3-carbonitrile

Similarity: 0.68

Chemical Structure| 21673-04-1

[ 21673-04-1 ]

4-Phenyl-1H-pyrazole-3-carbonitrile

Similarity: 0.67

Related Parent Nucleus of
[ 54385-49-8 ]

Pyrazoles

Chemical Structure| 5453-07-6

[ 5453-07-6 ]

5-Amino-3-methyl-1H-pyrazole-4-carbonitrile

Similarity: 0.92

Chemical Structure| 131661-41-1

[ 131661-41-1 ]

3-Methyl-1H-pyrazole-4-carbonitrile

Similarity: 0.81

Chemical Structure| 1204396-41-7

[ 1204396-41-7 ]

5-Amino-1H-pyrazole-4-carbonitrile

Similarity: 0.77

Chemical Structure| 1904-24-1

[ 1904-24-1 ]

3-Amino-5-ethylpyrazole

Similarity: 0.70

Chemical Structure| 36650-74-5

[ 36650-74-5 ]

1H-Pyrazole-3-carbonitrile

Similarity: 0.68