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[ CAS No. 29868-97-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29868-97-1
Chemical Structure| 29868-97-1
Structure of 29868-97-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29868-97-1 ]

CAS No. :29868-97-1 MDL No. :MFCD00055214
Formula : C19H23Cl2N5O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FFNMBRCFFADNAO-UHFFFAOYSA-N
M.W : 424.32 Pubchem ID :71405
Synonyms :
Gastrozepin dihydrochloride;Pirenzepin dihydrochloride;Gastrozepin;Pirenzepine (hydrochloride);LS 519;Pirenzepine dihydrochloride

Calculated chemistry of [ 29868-97-1 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.32
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 122.64
TPSA : 74.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.68 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.87
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 1.47

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0772 mg/ml ; 0.000182 mol/l
Class : Soluble
Log S (Ali) : -2.87
Solubility : 0.567 mg/ml ; 0.00134 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.62
Solubility : 0.0102 mg/ml ; 0.000024 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.0

Safety of [ 29868-97-1 ]

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

Application In Synthesis of [ 29868-97-1 ]

* 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.

  • Downstream synthetic route of [ 29868-97-1 ]

[ 29868-97-1 ] Synthesis Path-Downstream   1~41

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  • 11-{2-[4-(3-Bromo-propyl)-piperazin-1-yl]-acetyl}-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one [ No CAS ]
  • 6
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  • 11-{2-[4-(4-Bromo-butyl)-piperazin-1-yl]-acetyl}-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one [ No CAS ]
  • 7
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  • 11-{2-[4-(5-Bromo-pentyl)-piperazin-1-yl]-acetyl}-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one [ No CAS ]
  • 9
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  • 11-{2-[4-(6-Bromo-hexyl)-piperazin-1-yl]-acetyl}-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one [ No CAS ]
  • 11
  • [ 29868-97-1 ]
  • 11-{2-[4-(7-Bromo-heptyl)-piperazin-1-yl]-acetyl}-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one [ No CAS ]
  • 14
  • [ 29868-97-1 ]
  • 11-{2-[4-(8-Bromo-octyl)-piperazin-1-yl]-acetyl}-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one [ No CAS ]
  • 16
  • [ 29868-97-1 ]
  • 11-{2-[4-(9-Bromo-nonyl)-piperazin-1-yl]-acetyl}-5,11-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-6-one [ No CAS ]
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  • [ 28781-43-3 ]
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  • 41
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  • 11-[2-(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-thione [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.7 g (30%) With diphosphorus pentasulfide; sodium hydrogencarbonate; In pyridine; methanol; chloroform; EXAMPLE 6 11-[2-(4-Methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-thione A suspension of <strong>[29868-97-1]11-[2-(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one dihydrochloride</strong> (10.6 g) and phosphorus pentasulfide (6.1 g) in pyridine (125 ml) was refluxed under stirring for 7 hours. After cooling and filtration, the collected solid was suspended in chloroform (500 ml) and the suspension was repeatedly washed with saturated solution of sodium bicarbonate until disappearance of solid in suspension. The organic phase was dried on sodium sulphate and evaporated. The residue, crystallized first from acetonitrile and then from methanol, yielded 2.7 g (30%) of 11-[2-(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6H-pyrido[2,3-b][1,4]benzodiazepin-6-thione melting at 240-241 C.
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