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[ CAS No. 29671-92-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29671-92-9
Chemical Structure| 29671-92-9
Structure of 29671-92-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 29671-92-9 ]

CAS No. :29671-92-9 MDL No. :MFCD00035527
Formula : CH4Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FUQFHOLPJJETAP-UHFFFAOYSA-N
M.W : 114.96 Pubchem ID :3084509
Synonyms :

Calculated chemistry of [ 29671-92-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 24.98
TPSA : 49.87 ?2

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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.52

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.24
Solubility : 6.62 mg/ml ; 0.0576 mol/l
Class : Very soluble
Log S (Ali) : -1.73
Solubility : 2.14 mg/ml ; 0.0186 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.11
Solubility : 89.9 mg/ml ; 0.782 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 29671-92-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 29671-92-9 ]

* 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 [ 29671-92-9 ]

[ 29671-92-9 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 1591-37-3 ]
  • [ 29671-92-9 ]
  • [ 123241-56-5 ]
  • 2
  • [ 29671-92-9 ]
  • [ 132131-24-9 ]
  • [ 132131-20-5 ]
  • 3
  • [ 1591-37-3 ]
  • [ 29671-92-9 ]
  • [ 27018-21-9 ]
  • 4
  • [ 63746-12-3 ]
  • [ 29671-92-9 ]
  • [ 1289557-30-7 ]
YieldReaction ConditionsOperation in experiment
85% With dimethylsulfone; at 150℃; for 2h; 3,5-dichlorophenyl-2-amino-4-oxo-3,4-dihydroquinazoline-6-carboxylate (or 2-Amino-4- oxo-3,4-dihydro-quinazoline-6-carboxylic acid methyl ester): The diester 4-Amino- isophthalic acid dimethyl ester (2.4 g, 0.011 mol) was added to a mixture containing dimethyl sulfone (12 g) and chloroformamidine hydrochloride (2.64 g 0.022 mol). The reaction content was heated at 150 0C for 2h and cooled to RT. The solid mass was added with water (50 ml) and stirred for 30 min. On adding aqueous ammonia to this suspension, the solid was precipitated out and filtered off. The solid was washed with water and dried to obtain 5 as off- white solid. Yield: 85 % (2.1 g)
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[ 29671-92-9 ]

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