Home Cart 0 Sign in  
X

[ CAS No. 204688-61-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 204688-61-9
Chemical Structure| 204688-61-9
Chemical Structure| 204688-61-9
Structure of 204688-61-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 204688-61-9 ]

Related Doc. of [ 204688-61-9 ]

Alternatived Products of [ 204688-61-9 ]

Product Details of [ 204688-61-9 ]

CAS No. :204688-61-9 MDL No. :MFCD05861546
Formula : C11H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SKEXQIJIXQSFRX-QMMMGPOBSA-N
M.W : 229.27 Pubchem ID :1502098
Synonyms :

Calculated chemistry of [ 204688-61-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 63.17
TPSA : 66.84 Ų

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) : -6.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.29
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 0.6
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.56
Solubility : 6.29 mg/ml ; 0.0274 mol/l
Class : Very soluble
Log S (Ali) : -1.99
Solubility : 2.33 mg/ml ; 0.0102 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.78
Solubility : 38.0 mg/ml ; 0.166 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.59

Safety of [ 204688-61-9 ]

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 [ 204688-61-9 ]

* 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.

  • Upstream synthesis route of [ 204688-61-9 ]
  • Downstream synthetic route of [ 204688-61-9 ]

[ 204688-61-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 101469-92-5 ]
  • [ 204688-61-9 ]
Reference: [1] Patent: EP3239143, 2017, A2,
  • 2
  • [ 132945-75-6 ]
  • [ 204688-61-9 ]
Reference: [1] Patent: EP3239143, 2017, A2,
Recommend Products
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 204688-61-9 ]

Carboxylic Acids

Chemical Structure| 183483-09-2

[ 183483-09-2 ]

1-Boc-Piperidine-3-acetic acid

Similarity: 0.96

Chemical Structure| 442877-23-8

[ 442877-23-8 ]

rel-(3AR,5r,6aS)-2-(tert-butoxycarbonyl)octahydrocyclopenta[c]pyrrole-5-carboxylic acid

Similarity: 0.95

Chemical Structure| 142247-38-9

[ 142247-38-9 ]

4-(1-(tert-Butoxycarbonyl)piperidin-4-yl)butanoic acid

Similarity: 0.94

Chemical Structure| 154775-43-6

[ 154775-43-6 ]

3-(1-(tert-Butoxycarbonyl)piperidin-4-yl)propanoic acid

Similarity: 0.94

Chemical Structure| 872850-31-2

[ 872850-31-2 ]

2-(1-(tert-Butoxycarbonyl)-4-methylpiperidin-4-yl)acetic acid

Similarity: 0.94

Related Parent Nucleus of
[ 204688-61-9 ]

Aliphatic Heterocycles

Chemical Structure| 183483-09-2

[ 183483-09-2 ]

1-Boc-Piperidine-3-acetic acid

Similarity: 0.96

Chemical Structure| 442877-23-8

[ 442877-23-8 ]

rel-(3AR,5r,6aS)-2-(tert-butoxycarbonyl)octahydrocyclopenta[c]pyrrole-5-carboxylic acid

Similarity: 0.95

Chemical Structure| 142247-38-9

[ 142247-38-9 ]

4-(1-(tert-Butoxycarbonyl)piperidin-4-yl)butanoic acid

Similarity: 0.94

Chemical Structure| 154775-43-6

[ 154775-43-6 ]

3-(1-(tert-Butoxycarbonyl)piperidin-4-yl)propanoic acid

Similarity: 0.94

Chemical Structure| 872850-31-2

[ 872850-31-2 ]

2-(1-(tert-Butoxycarbonyl)-4-methylpiperidin-4-yl)acetic acid

Similarity: 0.94

Pyrrolidines

Chemical Structure| 101555-60-6

[ 101555-60-6 ]

(R)-2-(1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)acetic acid

Similarity: 0.89

Chemical Structure| 59379-02-1

[ 59379-02-1 ]

tert-Butyl 3-formylpyrrolidine-1-carboxylate

Similarity: 0.89

Chemical Structure| 274692-08-9

[ 274692-08-9 ]

(S)-tert-Butyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate

Similarity: 0.88

Chemical Structure| 169206-67-1

[ 169206-67-1 ]

tert-Butyl 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

Similarity: 0.88

Chemical Structure| 236406-49-8

[ 236406-49-8 ]

tert-Butyl 2,7-diazaspiro[4.4]nonane-2-carboxylate

Similarity: 0.87