Home Cart 0 Sign in  
X

[ CAS No. 34622-39-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 34622-39-4
Chemical Structure| 34622-39-4
Chemical Structure| 34622-39-4
Structure of 34622-39-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 34622-39-4 ]

Related Doc. of [ 34622-39-4 ]

Alternatived Products of [ 34622-39-4 ]

Product Details of [ 34622-39-4 ]

CAS No. :34622-39-4 MDL No. :MFCD03839863
Formula : C6H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :FZXCPFJMYOQZCA-BYPYZUCNSA-N
M.W : 143.14 Pubchem ID :11126383
Synonyms :

Calculated chemistry of [ 34622-39-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 37.53
TPSA : 66.4 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) : -7.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.66
Log Po/w (XLOGP3) : -0.41
Log Po/w (WLOGP) : -0.64
Log Po/w (MLOGP) : -0.55
Log Po/w (SILICOS-IT) : 0.15
Consensus Log Po/w : -0.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.4
Solubility : 56.6 mg/ml ; 0.395 mol/l
Class : Very soluble
Log S (Ali) : -0.52
Solubility : 43.2 mg/ml ; 0.302 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.33
Solubility : 67.4 mg/ml ; 0.471 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 34622-39-4 ]

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 [ 34622-39-4 ]

* 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 [ 34622-39-4 ]
  • Downstream synthetic route of [ 34622-39-4 ]

[ 34622-39-4 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 1118-90-7 ]
  • [ 34622-39-4 ]
YieldReaction ConditionsOperation in experiment
45% for 3 h; Inert atmosphere; Reflux (a)
(S)-6-Oxo-piperidine-2-carboxylic acid
A mixture of (S)-2-amino-hexanedioic acid (50 g, 310.25 mmol), acetic acid (100 mL), and water (400 mL) water was refluxed for 3 h.
The unchanged starting amino acid was filtered off (24 g) and the filtrate evaporated, dissolved in hot water (50 mL) and then cooled.
A crystalline precipitate formed which was filtered to provide the title intermediate (20 g, 45percent yield).
Reference: [1] Chemical and Pharmaceutical Bulletin, 1999, vol. 47, # 11, p. 1525 - 1531
[2] Journal of the American Chemical Society, 1982, vol. 104, # 16, p. 4446 - 4450
[3] Journal of Medicinal Chemistry, 1986, vol. 29, # 9, p. 1654 - 1658
[4] Chemical Communications, 2010, vol. 46, # 9, p. 1413 - 1415
[5] Patent: US2013/287731, 2013, A1, . Location in patent: Paragraph 0295; 0296
[6] Patent: US2013/190249, 2013, A1, . Location in patent: Page/Page column
[7] Patent: US2015/31627, 2015, A1, . Location in patent: Page/Page column
[8] Patent: WO2013/107291, 2013, A1, . Location in patent: Page/Page column 92; 93
[9] Patent: WO2015/10626, 2015, A1, . Location in patent: Page/Page column 93
[10] Patent: WO2015/10297, 2015, A1, . Location in patent: Page/Page column 93
  • 2
  • [ 2389-60-8 ]
  • [ 34622-39-4 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 16, p. 4446 - 4450
  • 3
  • [ 2418-95-3 ]
  • [ 34622-39-4 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 16, p. 4446 - 4450
  • 4
  • [ 6033-32-5 ]
  • [ 34622-39-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 9, p. 1654 - 1658
  • 5
  • [ 24325-14-2 ]
  • [ 34622-39-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 9, p. 1654 - 1658
  • 6
  • [ 102922-72-5 ]
  • [ 34622-39-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 9, p. 1654 - 1658
  • 7
  • [ 82228-91-9 ]
  • [ 34622-39-4 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 16, p. 4446 - 4450
  • 8
  • [ 47307-39-1 ]
  • [ 34622-39-4 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 16, p. 4446 - 4450
  • 9
  • [ 82228-90-8 ]
  • [ 34622-39-4 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 16, p. 4446 - 4450
  • 10
  • [ 1155-64-2 ]
  • [ 34622-39-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 9, p. 1654 - 1658
  • 11
  • [ 83793-27-5 ]
  • [ 34622-39-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1986, vol. 29, # 9, p. 1654 - 1658
Recommend Products
Same Skeleton Products
Historical Records