Home Cart 0 Sign in  
X

[ CAS No. 112372-07-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 112372-07-3
Chemical Structure| 112372-07-3
Chemical Structure| 112372-07-3
Structure of 112372-07-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

Quality Control of [ 112372-07-3 ]

Related Doc. of [ 112372-07-3 ]

Alternatived Products of [ 112372-07-3 ]
Product Citations

Product Details of [ 112372-07-3 ]

CAS No. :112372-07-3 MDL No. :MFCD15143903
Formula : C8H5NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YAJAVMZSXDDNSR-UHFFFAOYSA-N
M.W : 147.13 Pubchem ID :642131
Synonyms :

Calculated chemistry of [ 112372-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.4
TPSA : 43.1 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 1.05
Log Po/w (WLOGP) : 1.64
Log Po/w (MLOGP) : -0.32
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.95
Solubility : 1.64 mg/ml ; 0.0111 mol/l
Class : Very soluble
Log S (Ali) : -1.55
Solubility : 4.19 mg/ml ; 0.0285 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.212 mg/ml ; 0.00144 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 112372-07-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338-P280 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 112372-07-3 ]

* 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 [ 112372-07-3 ]

[ 112372-07-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 112372-07-3 ]
  • [ 112372-16-4 ]
YieldReaction ConditionsOperation in experiment
67% With potassium dihydrogenphosphate; NaClO2 In water; dimethyl sulfoxide 2 Preparation of the Acid: C12 (1.2 g, 8.2 mmol) is dissolved in 16 mL DMSO. KH2PO4 (312 mg, 2.3 mmol) in 3 mL water is added, and then NaClO2 (1.3 g, 11.5 mmol) in 11 mL water is slowly added drop-wise to minimize exotherm. The reaction is stirred 6 h at rt, is diluted with 50 mL water, and the pH is adjusted to 9 with 2N NaOH. The mixture is extracted with 2*25 mL ether, the pH is adjusted to 3.5 with 10% HCl, the resulting white solid is collected, washed with water, and dried to afford furo[3,2-c]pyridine-2-carboxylic acid (C13) (67% yield). HRMS (FAB) calculated for C8H5NO3+H: 164.0348, found 164.0346 (M+H)+.
Multi-step reaction with 3 steps 1: 95 percent / hydroxylamine hydrochloride, K2CO3 / aq. ethanol / 2 h / Ambient temperature 2: 65 percent / p-toluenesulfonic acid, acetic anhydride / 5 h / Heating 3: 91 percent / KOH / aq. ethanol / 2 h / Heating
Recommend Products
Same Skeleton Products
Historical Records