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[ CAS No. 38076-81-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 38076-81-2
Chemical Structure| 38076-81-2
Chemical Structure| 38076-81-2
Structure of 38076-81-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38076-81-2 ]

CAS No. :38076-81-2 MDL No. :MFCD09033815
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :XTLDPQQUIMHNNC-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :12387738
Synonyms :

Calculated chemistry of [ 38076-81-2 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.19
TPSA : 70.42 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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.44
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 0.79
Log Po/w (MLOGP) : -0.96
Log Po/w (SILICOS-IT) : 0.7
Consensus Log Po/w : 0.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.93
Solubility : 1.81 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (Ali) : -2.35
Solubility : 0.687 mg/ml ; 0.00449 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.19
Solubility : 9.8 mg/ml ; 0.064 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 38076-81-2 ]

Signal Word:Warning Class:
Precautionary Statements:P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 38076-81-2 ]

* 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.

  • Downstream synthetic route of [ 38076-81-2 ]

[ 38076-81-2 ] Synthesis Path-Downstream   1~2

YieldReaction ConditionsOperation in experiment
Nitril 15, wss. HCl (S. 2408);
  • 2
  • [ 38076-81-2 ]
  • [ 515881-16-0 ]
  • 4-[(Z)-(4-bromophenyl)(ethoxyimino)methyl]-1'-[(4-hydroxy-2-methyl-3-pyridinyl)carbonyl]-4'-methyl-1,4'-bipiperidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 12h;
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