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[ CAS No. 334893-99-1 ] {[proInfo.proName]}

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Chemical Structure| 334893-99-1
Chemical Structure| 334893-99-1
Structure of 334893-99-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 334893-99-1 ]

CAS No. :334893-99-1 MDL No. :MFCD12194768
Formula : C5H7ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :WVYWXQMEOXPVNO-UHFFFAOYSA-N
M.W : 146.58 Pubchem ID :14638329
Synonyms :

Calculated chemistry of [ 334893-99-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 34.63
TPSA : 38.05 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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 0.12
Log Po/w (WLOGP) : 0.41
Log Po/w (MLOGP) : -0.29
Log Po/w (SILICOS-IT) : 0.84
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.17
Solubility : 9.92 mg/ml ; 0.0677 mol/l
Class : Very soluble
Log S (Ali) : -0.47
Solubility : 49.1 mg/ml ; 0.335 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.22
Solubility : 8.81 mg/ml ; 0.0601 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 334893-99-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 334893-99-1 ]

* 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 [ 334893-99-1 ]
  • Downstream synthetic route of [ 334893-99-1 ]

[ 334893-99-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 872-49-1 ]
  • [ 50-00-0 ]
  • [ 334893-99-1 ]
Reference: [1] Chemische Berichte, 1924, vol. 57, p. 956
[2] Helvetica Chimica Acta, 1923, vol. 6, p. 380
[3] Journal of the Chemical Society, 1927, p. 3132
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