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[ CAS No. 1620-75-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1620-75-3
Chemical Structure| 1620-75-3
Structure of 1620-75-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1620-75-3 ]

CAS No. :1620-75-3 MDL No. :MFCD00190586
Formula : C7H6N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :CMADFEQMYFNYCF-UHFFFAOYSA-N
M.W : 118.14 Pubchem ID :74182
Synonyms :

Calculated chemistry of [ 1620-75-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.92
TPSA : 36.68 ?2

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 : No
Log Kp (skin permeation) : -6.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.54
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.78
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.59
Solubility : 3.0 mg/ml ; 0.0254 mol/l
Class : Very soluble
Log S (Ali) : -1.19
Solubility : 7.57 mg/ml ; 0.0641 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.45
Solubility : 0.423 mg/ml ; 0.00358 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 1620-75-3 ]

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

Application In Synthesis of [ 1620-75-3 ]

* 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 [ 1620-75-3 ]

[ 1620-75-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1620-75-3 ]
  • [ 50501-38-7 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1990, vol. 38, # 9, p. 2446 - 2458
[2] Russian Journal of Organic Chemistry, 2017, vol. 53, # 7, p. 963 - 970[3] Zh. Org. Khim., 2017, vol. 53, # 7, p. 951 - 958,8
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