Home Cart 0 Sign in  
X

[ CAS No. 57004-60-1 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 57004-60-1
Chemical Structure| 57004-60-1
Chemical Structure| 57004-60-1
Structure of 57004-60-1 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 57004-60-1 ]

Related Doc. of [ 57004-60-1 ]

Alternatived Products of [ 57004-60-1 ]

Product Details of [ 57004-60-1 ]

CAS No. :57004-60-1 MDL No. :MFCD04973396
Formula : C8H11N3O Boiling Point : -
Linear Structure Formula :- InChI Key :GHJPWSGXHWIAEQ-UHFFFAOYSA-N
M.W : 165.19 Pubchem ID :7018035
Synonyms :

Calculated chemistry of [ 57004-60-1 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 48.54
TPSA : 71.13 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) : -6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.62
Log Po/w (XLOGP3) : 0.82
Log Po/w (WLOGP) : 0.81
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : 0.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.55
Solubility : 4.63 mg/ml ; 0.028 mol/l
Class : Very soluble
Log S (Ali) : -1.9
Solubility : 2.1 mg/ml ; 0.0127 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.3
Solubility : 0.824 mg/ml ; 0.00499 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 57004-60-1 ]

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

Application In Synthesis of [ 57004-60-1 ]

* 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 [ 57004-60-1 ]
  • Downstream synthetic route of [ 57004-60-1 ]

[ 57004-60-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 420-04-2 ]
  • [ 536-90-3 ]
  • [ 57004-60-1 ]
Reference: [1] ChemMedChem, 2014, vol. 9, # 5, p. 962 - 972
[2] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 2, p. 653 - 656
[3] Organic Letters, 2014, vol. 16, # 3, p. 920 - 923
[4] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 21, p. 6636 - 6641,6
[5] MedChemComm, 2014, vol. 5, # 2, p. 219 - 225
[6] Chemistry - A European Journal, 2016, vol. 22, # 41, p. 14707 - 14716
  • 2
  • [ 1026732-19-3 ]
  • [ 57004-60-1 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 15, p. 2743 - 2749
  • 3
  • [ 536-90-3 ]
  • [ 57004-60-1 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 15, p. 2743 - 2749
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 57004-60-1 ]

Aryls

Chemical Structure| 107771-82-4

[ 107771-82-4 ]

1-(3-Phenoxyphenyl)guanidine

Similarity: 0.94

Chemical Structure| 42823-09-6

[ 42823-09-6 ]

1-[4-(Trifluoromethoxy)phenyl]biguanide hydrochloride

Similarity: 0.77

Chemical Structure| 5961-59-1

[ 5961-59-1 ]

4-Methoxy-N-methylaniline

Similarity: 0.76

Chemical Structure| 92248-06-1

[ 92248-06-1 ]

Bis(3-methoxyphenyl)amine

Similarity: 0.75

Chemical Structure| 15799-79-8

[ 15799-79-8 ]

3-Methoxy-N,N-dimethylaniline

Similarity: 0.72

Ethers

Chemical Structure| 107771-82-4

[ 107771-82-4 ]

1-(3-Phenoxyphenyl)guanidine

Similarity: 0.94

Chemical Structure| 42823-09-6

[ 42823-09-6 ]

1-[4-(Trifluoromethoxy)phenyl]biguanide hydrochloride

Similarity: 0.77

Chemical Structure| 5961-59-1

[ 5961-59-1 ]

4-Methoxy-N-methylaniline

Similarity: 0.76

Chemical Structure| 6232-91-3

[ 6232-91-3 ]

5-Methoxy-1H-benzimidazole-2-ylamine

Similarity: 0.76

Chemical Structure| 92248-06-1

[ 92248-06-1 ]

Bis(3-methoxyphenyl)amine

Similarity: 0.75

Amines

Chemical Structure| 107771-82-4

[ 107771-82-4 ]

1-(3-Phenoxyphenyl)guanidine

Similarity: 0.94

Chemical Structure| 42823-09-6

[ 42823-09-6 ]

1-[4-(Trifluoromethoxy)phenyl]biguanide hydrochloride

Similarity: 0.77

Chemical Structure| 5961-59-1

[ 5961-59-1 ]

4-Methoxy-N-methylaniline

Similarity: 0.76

Chemical Structure| 6232-91-3

[ 6232-91-3 ]

5-Methoxy-1H-benzimidazole-2-ylamine

Similarity: 0.76

Chemical Structure| 92248-06-1

[ 92248-06-1 ]

Bis(3-methoxyphenyl)amine

Similarity: 0.75

Related Parent Nucleus of
[ 57004-60-1 ]

Guanidines

Chemical Structure| 107771-82-4

[ 107771-82-4 ]

1-(3-Phenoxyphenyl)guanidine

Similarity: 0.94

Chemical Structure| 42823-09-6

[ 42823-09-6 ]

1-[4-(Trifluoromethoxy)phenyl]biguanide hydrochloride

Similarity: 0.77

Chemical Structure| 173731-96-9

[ 173731-96-9 ]

4-Guanidino-2-methoxybenzoic acid

Similarity: 0.69

Chemical Structure| 14018-90-7

[ 14018-90-7 ]

1-Phenylguanidine xcarbonate

Similarity: 0.68

Chemical Structure| 93982-96-8

[ 93982-96-8 ]

N,N-Diphenylguanidine Monohydrobromide

Similarity: 0.65