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[ CAS No. 6377-12-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 6377-12-4
Chemical Structure| 6377-12-4
Chemical Structure| 6377-12-4
Structure of 6377-12-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 6377-12-4 ]

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Product Details of [ 6377-12-4 ]

CAS No. :6377-12-4 MDL No. :MFCD00022213
Formula : C12H10N2 Boiling Point : -
Linear Structure Formula :- InChI Key :LRSYZHFYNDZXMU-UHFFFAOYSA-N
M.W : 182.22 Pubchem ID :44621
Synonyms :

Calculated chemistry of [ 6377-12-4 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.21
TPSA : 41.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.17
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.0788 mg/ml ; 0.000432 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.105 mg/ml ; 0.000574 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.6
Solubility : 0.00459 mg/ml ; 0.0000252 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 6377-12-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P272-P280-P301+P312+P330-P302+P352-P305+P351+P338-P333+P313-P337+P313-P363-P501 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6377-12-4 ]

* 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 [ 6377-12-4 ]
  • Downstream synthetic route of [ 6377-12-4 ]

[ 6377-12-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 29184-72-3 ]
  • [ 6377-12-4 ]
  • [ 6336-32-9 ]
Reference: [1] Tetrahedron, 2003, vol. 59, # 8, p. 1265 - 1275
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