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[ CAS No. 154039-60-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 154039-60-8
Chemical Structure| 154039-60-8
Structure of 154039-60-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 154039-60-8 ]

CAS No. :154039-60-8 MDL No. :MFCD00866242
Formula : C15H29N3O5 Boiling Point : -
Linear Structure Formula :- InChI Key :OCSMOTCMPXTDND-OUAUKWLOSA-N
M.W : 331.41 Pubchem ID :119031
Synonyms :
BB2516;TA2516;KB-R8898

Calculated chemistry of [ 154039-60-8 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 11
Num. H-bond acceptors : 5.0
Num. H-bond donors : 5.0
Molar Refractivity : 84.86
TPSA : 127.76 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) : -7.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.51
Log Po/w (WLOGP) : -0.21
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.49
Solubility : 10.7 mg/ml ; 0.0324 mol/l
Class : Very soluble
Log S (Ali) : -2.76
Solubility : 0.571 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.68
Solubility : 7.0 mg/ml ; 0.0211 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.84

Safety of [ 154039-60-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 154039-60-8 ]

* 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 [ 154039-60-8 ]

[ 154039-60-8 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 200866-75-7 ]
  • [ 154039-60-8 ]
YieldReaction ConditionsOperation in experiment
55% With potassium hydroxide; hydroxylamine hydrochloride In methanol Ambient temperature;
  • 2
  • [ 200866-94-0 ]
  • [ 154039-60-8 ]
YieldReaction ConditionsOperation in experiment
93% With hydroxylamine In tetrahydrofuran; water for 1h; Heating;
  • 3
  • [ 89226-12-0 ]
  • [ 154039-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 60 percent / DCM; EDC 2: 93 percent / NH2OH / tetrahydrofuran; H2O / 1 h / Heating
  • 4
  • [ CAS Unavailable ]
  • [ 154039-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 60 percent / DCM; EDC 2: 93 percent / NH2OH / tetrahydrofuran; H2O / 1 h / Heating
  • 5
  • [ 157518-70-2 ]
  • [ 154039-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: HOBT, NMM / CH2Cl2 / 0.25 h / Ambient temperature 2: CH2Cl2 / 2 h / Ambient temperature 3: 100 percent / 2 N aq. HCl / tetrahydrofuran / 4.5 h / Ambient temperature 4: 93 percent / methanol; diethyl ether 5: 55 percent / KOH, HONH2*HCl / methanol / Ambient temperature
  • 6
  • [ 191792-13-9 ]
  • [ 154039-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 93 percent / methanol; diethyl ether 2: 55 percent / KOH, HONH2*HCl / methanol / Ambient temperature
  • 7
  • [ CAS Unavailable ]
  • [ 154039-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: CH2Cl2 / 2 h / Ambient temperature 2: 100 percent / 2 N aq. HCl / tetrahydrofuran / 4.5 h / Ambient temperature 3: 93 percent / methanol; diethyl ether 4: 55 percent / KOH, HONH2*HCl / methanol / Ambient temperature
  • 8
  • [ 200866-93-9 ]
  • [ 154039-60-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 100 percent / 2 N aq. HCl / tetrahydrofuran / 4.5 h / Ambient temperature 2: 93 percent / methanol; diethyl ether 3: 55 percent / KOH, HONH2*HCl / methanol / Ambient temperature
  • 9
  • [ 33393-50-9 ]
  • [ CAS Unavailable ]
  • [ 154039-60-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
56% Stage #1: {Co(3-(2-aminoethyl)-3-azapentane-1,5-diamine)Cl2}ClO4; marimastat With N-ethyl-N,N-diisopropylamine In methanol for 4h; Stage #2: sodium perchlorate In water
  • 10
  • [ 2250385-38-5 ]
  • [ CAS Unavailable ]
  • [ 154039-60-8 ]
  • [ CAS Unavailable ]
YieldReaction ConditionsOperation in experiment
62% Stage #1: Co((CH2)8(NH)4)Cl2(1+)*ClO4(1-)=[Co((CH2)8(NH)4)Cl2]ClO4; marimastat With N-ethyl-N,N-diisopropylamine In methanol for 4h; Stage #2: sodium perchlorate In water
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