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[ CAS No. 7776-34-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 7776-34-3
Chemical Structure| 7776-34-3
Chemical Structure| 7776-34-3
Structure of 7776-34-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 7776-34-3 ]

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Product Details of [ 7776-34-3 ]

CAS No. :7776-34-3 MDL No. :MFCD03791121
Formula : C5H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UAGFTQCWTTYZKO-WCCKRBBISA-N
M.W : 151.59 Pubchem ID :10285808
Synonyms :
L-Proline monohydrochloride
Chemical Name :(S)-Pyrrolidine-2-carboxylic acid hydrochloride

Calculated chemistry of [ 7776-34-3 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.49
TPSA : 49.33 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) : -8.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -1.7
Log Po/w (WLOGP) : 0.24
Log Po/w (MLOGP) : -2.21
Log Po/w (SILICOS-IT) : 0.22
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) : 0.36
Solubility : 345.0 mg/ml ; 2.28 mol/l
Class : Highly soluble
Log S (Ali) : 1.18
Solubility : 2280.0 mg/ml ; 15.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.13
Solubility : 113.0 mg/ml ; 0.745 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.63

Safety of [ 7776-34-3 ]

Signal Word:Warning Class:N/A
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#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7776-34-3 ]

* 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 [ 7776-34-3 ]
  • Downstream synthetic route of [ 7776-34-3 ]

[ 7776-34-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 50-00-0 ]
  • [ 7776-34-3 ]
  • [ 475-11-6 ]
Reference: [1] Croatica Chemica Acta, 1959, vol. 31, p. 157
  • 2
  • [ 1334715-65-9 ]
  • [ 17585-69-2 ]
  • [ 6003-05-0 ]
  • [ 7776-34-3 ]
Reference: [1] Tetrahedron, 2011, vol. 67, # 37, p. 7085 - 7089
  • 3
  • [ 1186048-83-8 ]
  • [ 6000-43-7 ]
  • [ 17585-69-2 ]
  • [ 6003-05-0 ]
  • [ 17694-98-3 ]
  • [ 7776-34-3 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 34, p. 7171 - 7176
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