Home Cart 0 Sign in  
X

[ CAS No. 29520-88-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 29520-88-5
Chemical Structure| 29520-88-5
Chemical Structure| 29520-88-5
Structure of 29520-88-5 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 29520-88-5 ]

Related Doc. of [ 29520-88-5 ]

Alternatived Products of [ 29520-88-5 ]

Product Details of [ 29520-88-5 ]

CAS No. :29520-88-5 MDL No. :MFCD19217055
Formula : C6H9NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IRSLHFZTRANCOL-UHFFFAOYSA-N
M.W : 127.14 Pubchem ID :20204020
Synonyms :

Calculated chemistry of [ 29520-88-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.96
TPSA : 46.17 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) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.87
Log Po/w (XLOGP3) : -0.45
Log Po/w (WLOGP) : -0.53
Log Po/w (MLOGP) : -0.51
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 0.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.34
Solubility : 57.5 mg/ml ; 0.452 mol/l
Class : Very soluble
Log S (Ali) : -0.05
Solubility : 112.0 mg/ml ; 0.883 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.34
Solubility : 5.87 mg/ml ; 0.0461 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.18

Safety of [ 29520-88-5 ]

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 [ 29520-88-5 ]

* 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 [ 29520-88-5 ]
  • Downstream synthetic route of [ 29520-88-5 ]

[ 29520-88-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 165257-04-5 ]
  • [ 29520-88-5 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogenchloride; water In acetone at 25℃; for 12 h; Example 2Azepane-2,4-dione A solution of 10percent aqueous HCl (17 mL) was added to an acetone solution (70 mL) of the 4-ethoxy-6,7-dihydro-1H-azepin-2(5H)-one (2.5 g, 16 mmol) from Example 1 at 25° C. The reaction mixture was stirred for 12 hours. The acetone was removed in vacuo, and the resulting mixture was extracted with CH2Cl2 (10.x.15 mL). The combined organic extracts were dried (Na2SO4), filtered, and concentrated in vacuo to afforded the crude product as a yellow solid. Purification by flash column chromatography (silica, 10percent MeOH/EtOAc) afforded azepane-2,4-dione (2.03 g, 100percent) as a white solid: 1H NMR (400 MHz, CDCl3) d 7.55 (s, NH), 3.47 (s, 2H), 3.40 (m,), 2.59 (t, J=6.8 Hz, 2H), 1.96 (m, 2H); 13C NMR (100 MHz, CDCl3) d 202.5, 169.5, 51.9, 43.2, 40.8, 27.6; IR (KBr) nmax 3213, 3105, 2942, 1702, 1671, 1482, 1412, 1348 cm-1; HRMS (ESI) m/z calcd for C6H9NO2Na: 150.0525; found: 150.0507.
Reference: [1] Organic Letters, 2009, vol. 11, # 10, p. 2133 - 2136
[2] Patent: US2010/234588, 2010, A1, . Location in patent: Page/Page column 8
  • 2
  • [ 7467-13-2 ]
  • [ 29520-88-5 ]
Reference: [1] Synthesis, 2006, # 14, p. 2319 - 2322
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 29520-88-5 ]

Amides

Chemical Structure| 50607-30-2

[ 50607-30-2 ]

Piperidine-2,4-dione

Similarity: 0.97

Chemical Structure| 673-66-5

[ 673-66-5 ]

Azocan-2-one

Similarity: 0.86

Chemical Structure| 105-60-2

[ 105-60-2 ]

Azepan-2-one

Similarity: 0.86

Chemical Structure| 73290-32-1

[ 73290-32-1 ]

5-Ethylpiperidine-2,4-dione

Similarity: 0.85

Chemical Structure| 118263-96-0

[ 118263-96-0 ]

5-Methylpiperidine-2,4-dione

Similarity: 0.85

Ketones

Chemical Structure| 50607-30-2

[ 50607-30-2 ]

Piperidine-2,4-dione

Similarity: 0.97

Chemical Structure| 73290-32-1

[ 73290-32-1 ]

5-Ethylpiperidine-2,4-dione

Similarity: 0.85

Chemical Structure| 118263-96-0

[ 118263-96-0 ]

5-Methylpiperidine-2,4-dione

Similarity: 0.85

Chemical Structure| 24309-97-5

[ 24309-97-5 ]

N-(2-Hydroxyethyl)-3-oxobutanamide

Similarity: 0.85

Chemical Structure| 52065-78-8

[ 52065-78-8 ]

Piperidine-2,5-dione

Similarity: 0.82

Related Parent Nucleus of
[ 29520-88-5 ]

Aliphatic Heterocycles

Chemical Structure| 50607-30-2

[ 50607-30-2 ]

Piperidine-2,4-dione

Similarity: 0.97

Chemical Structure| 673-66-5

[ 673-66-5 ]

Azocan-2-one

Similarity: 0.86

Chemical Structure| 73290-32-1

[ 73290-32-1 ]

5-Ethylpiperidine-2,4-dione

Similarity: 0.85

Chemical Structure| 52065-78-8

[ 52065-78-8 ]

Piperidine-2,5-dione

Similarity: 0.82

Chemical Structure| 1121-89-7

[ 1121-89-7 ]

Piperidine-2,6-dione

Similarity: 0.81

Other Aliphatic Heterocycles

Chemical Structure| 673-66-5

[ 673-66-5 ]

Azocan-2-one

Similarity: 0.86

Chemical Structure| 105-60-2

[ 105-60-2 ]

Azepan-2-one

Similarity: 0.86

Chemical Structure| 2556-73-2

[ 2556-73-2 ]

1-Methylazepan-2-one

Similarity: 0.78

Chemical Structure| 24566-95-8

[ 24566-95-8 ]

1-(3-Aminopropyl)azepan-2-one

Similarity: 0.76

Chemical Structure| 1292369-18-6

[ 1292369-18-6 ]

6-Aminoazepan-2-one hydrochloride

Similarity: 0.74