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[ CAS No. 7606-13-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 7606-13-5
Chemical Structure| 7606-13-5
Chemical Structure| 7606-13-5
Structure of 7606-13-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 7606-13-5 ]

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Product Details of [ 7606-13-5 ]

CAS No. :7606-13-5 MDL No. :MFCD20355129
Formula : C10H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :JVHYAWQPQKVMGV-UHFFFAOYSA-N
M.W : 178.23 Pubchem ID :410739
Synonyms :

Calculated chemistry of [ 7606-13-5 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.75
TPSA : 33.2 Ų

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) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.85
Log Po/w (XLOGP3) : 0.28
Log Po/w (WLOGP) : 1.56
Log Po/w (MLOGP) : 0.88
Log Po/w (SILICOS-IT) : 1.45
Consensus Log Po/w : 1.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.2
Solubility : 11.3 mg/ml ; 0.0632 mol/l
Class : Very soluble
Log S (Ali) : -0.54
Solubility : 51.5 mg/ml ; 0.289 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.89
Solubility : 0.229 mg/ml ; 0.00128 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 7606-13-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:
Hazard Statements:H302-H312-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 7606-13-5 ]

* 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.

  • Upstream synthesis route of [ 7606-13-5 ]
  • Downstream synthetic route of [ 7606-13-5 ]

[ 7606-13-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 7606-13-5 ]
  • [ 13210-29-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 34, p. 9026 - 9029[2] Angew. Chem., 2014, vol. 126, # 34, p. 9172 - 9175,4
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