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[ CAS No. 1173003-61-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1173003-61-6
Chemical Structure| 1173003-61-6
Chemical Structure| 1173003-61-6
Structure of 1173003-61-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1173003-61-6 ]

CAS No. :1173003-61-6 MDL No. :MFCD16547365
Formula : C7H8N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :LARVLEBTOMBFRH-UHFFFAOYSA-N
M.W : 168.15 Pubchem ID :52228125
Synonyms :

Calculated chemistry of [ 1173003-61-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.43
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.63
TPSA : 64.35 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) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.07
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 0.36
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 0.12
Consensus Log Po/w : 0.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.21
Solubility : 10.4 mg/ml ; 0.0621 mol/l
Class : Very soluble
Log S (Ali) : -1.04
Solubility : 15.4 mg/ml ; 0.0917 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.35
Solubility : 75.6 mg/ml ; 0.45 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.41

Safety of [ 1173003-61-6 ]

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 [ 1173003-61-6 ]

* 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 [ 1173003-61-6 ]
  • Downstream synthetic route of [ 1173003-61-6 ]

[ 1173003-61-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1173003-60-5 ]
  • [ 1173003-61-6 ]
YieldReaction ConditionsOperation in experiment
98%
Stage #1: With water; lithium hydroxide In tetrahydrofuran; ethanol at 60℃; for 48 h;
Stage #2: With hydrogenchloride In water
6,7-Dihydro-5H-pyrazolo[5,l-.pound.] [l,3]oxazine-3-carboxylic acid[00360] A solution of 6,7-dihydro-5H-pyrazolo[5,l-6][l ,3]oxazine-3-carboxylic acid ethyl ester(9.67 g, 49.3 mmol) in tetrahydrofuran (150 mL), ethanol (50 mL) and IM of lithium hydroxide in water <n="58"/>(148 mL, 148 mmol) was stirred at 60 0C for 2 days. After cooling, the volatiles were removed. The residue was transferred to an Erlenmeyer flask and ice was added. The reaction was acidified to pH 2 with 1OM HCl. The aqueous layer was extracted several times with 3/1 chloroform/IPA. The combined organic layerss were dried (Na2SO4), filtered, concentrated to afford the acid as a solid (8.14 g, 98percent). 1H NMR (400MHz, DMSO-40 .pound.7.57 (s, IH), 4.37 (t, 2H, J= 5.29 Hz), 4.07 (t, 2H, J= 6.11 Hz), 2.20-2.15 (m, 2H).
Reference: [1] Patent: WO2009/89057, 2009, A1, . Location in patent: Page/Page column 56-57
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