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[ CAS No. 140-95-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 140-95-4
Chemical Structure| 140-95-4
Structure of 140-95-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 140-95-4 ]

CAS No. :140-95-4 MDL No. :MFCD00014414
Formula : C3H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QUBQYFYWUJJAAK-UHFFFAOYSA-N
M.W : 120.11 Pubchem ID :8827
Synonyms :

Calculated chemistry of [ 140-95-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 4.0
Molar Refractivity : 25.05
TPSA : 81.59 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) : -8.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.4
Log Po/w (XLOGP3) : -1.8
Log Po/w (WLOGP) : -1.81
Log Po/w (MLOGP) : -1.72
Log Po/w (SILICOS-IT) : -1.8
Consensus Log Po/w : -1.35

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.81
Solubility : 781.0 mg/ml ; 6.51 mol/l
Class : Highly soluble
Log S (Ali) : 0.6
Solubility : 482.0 mg/ml ; 4.01 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.46
Solubility : 344.0 mg/ml ; 2.86 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 140-95-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 140-95-4 ]

* 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.

  • Downstream synthetic route of [ 140-95-4 ]

[ 140-95-4 ] Synthesis Path-Downstream   1~85

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  • <i>N</i>-hydroxymethyl-<i>N</i>'-(2-hydroxy-5-nitro-benzyl)-urea [ No CAS ]
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  • <i>N</i>,<i>N</i>'-bis-(2-hydroxy-5-nitro-benzyl)-urea [ No CAS ]
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  • <i>N</i>,<i>N</i>'-bis-pentyloxymethyl-urea [ No CAS ]
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  • [ 90-15-3 ]
  • <i>N</i>-hydroxymethyl-<i>N</i>'-(1-hydroxy-[2]naphthylmethyl)-urea [ No CAS ]
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  • <i>N</i>,<i>N</i>'-bis-(2-hydroxy-5-methyl-3-nitro-benzyl)-urea [ No CAS ]
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  • [ 91-23-6 ]
  • <i>N</i>,<i>N</i>'-bis-(4-methoxy-3-nitro-benzyl)-urea [ No CAS ]
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  • [ 129-43-1 ]
  • <i>N</i>-(4-hydroxy-9,10-dioxo-9,10-dihydro-[1]anthrylmethyl)-<i>N</i>'-hydroxymethyl-urea [ No CAS ]
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  • [ 7163-25-9 ]
  • 3,3'-dihydroxy-4,4'-(3-oxo-2,4-diaza-pentanediyl)-di-[2]naphthoic acid diethyl ester [ No CAS ]
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  • Oxo-phenylamino-acetyl azide [ No CAS ]
  • dimethyl-dithiocarbamic acid-[(<i>N</i>'-methyl-ureido)-methyl ester] [ No CAS ]
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  • Oxo-phenylamino-acetyl azide [ No CAS ]
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  • 24
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  • tris-[(<i>N</i>'-hydroxymethyl-ureido)-methyl]-amine [ No CAS ]
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  • [ 108-00-9 ]
  • 5-(2-dimethylamino-ethyl)-tetrahydro-[1,3,5]triazin-2-one [ No CAS ]
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  • [ 17356-08-0 ]
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  • 29
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  • [ 103-84-4 ]
  • <i>N</i>,<i>N</i>'-bis-(4-acetylamino-benzyl)-urea [ No CAS ]
  • 30
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  • <i>N</i>,<i>N</i>'-bis-(5-acetylamino-2-methyl-benzyl)-urea [ No CAS ]
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  • <i>N</i>,<i>N</i>'-bis-(ethylsulfanyl-methyl)-urea [ No CAS ]
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  • 40
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  • [ 52751-61-8 ]
  • <i>N</i>,<i>N</i>'-bis-(4-hydroxy-3-nitro-benzyl)-urea [ No CAS ]
  • 41
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  • [ 88-75-5 ]
  • <i>N</i>-hydroxymethyl-<i>N</i>'-(4-hydroxy-3-nitro-benzyl)-urea [ No CAS ]
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  • 44
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  • <i>N</i>-(2-ethyl-hexyloxymethyl)-<i>N</i>'-butoxymethyl-urea [ No CAS ]
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  • alkali [ No CAS ]
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  • neutral aqueous solution [ No CAS ]
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  • 63
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  • <i>N</i>,<i>N</i>'-bis-(4-acetylamino-benzyl)-urea [ No CAS ]
  • 64
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  • [ 88-75-5 ]
  • [ 52751-61-8 ]
  • <i>N</i>-hydroxymethyl-<i>N</i>'-(4-hydroxy-3-nitro-benzyl)-urea [ No CAS ]
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  • 66
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  • [ 7664-93-9 ]
  • <i>N</i>-hydroxymethyl-<i>N</i>'-(2-hydroxy-5-nitro-benzyl)-urea [ No CAS ]
  • <i>N</i>,<i>N</i>'-bis-(2-hydroxy-5-nitro-benzyl)-urea [ No CAS ]
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  • amalgamated zinc [ No CAS ]
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  • <i>N</i>-hydroxymethyl-<i>N</i>'-(4-hydroxy-3-nitro-benzyl)-urea [ No CAS ]
  • 83
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  • <i>N</i>-hydroxymethyl-<i>N</i>'-(1-hydroxy-[2]naphthylmethyl)-urea [ No CAS ]
  • 84
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  • 85
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  • [ 91-23-6 ]
  • [ 7664-93-9 ]
  • [ 64-19-7 ]
  • <i>N</i>,<i>N</i>'-bis-(4-methoxy-3-nitro-benzyl)-urea [ No CAS ]
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