Home Cart 0 Sign in  

[ CAS No. 1023595-19-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1023595-19-8
Chemical Structure| 1023595-19-8
Structure of 1023595-19-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1023595-19-8 ]

Related Doc. of [ 1023595-19-8 ]

Alternatived Products of [ 1023595-19-8 ]

Product Details of [ 1023595-19-8 ]

CAS No. :1023595-19-8 MDL No. :MFCD10700117
Formula : C14H26N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :QDWTYWWOUAIWGI-UHFFFAOYSA-N
M.W : 254.37 Pubchem ID :46912008
Synonyms :

Calculated chemistry of [ 1023595-19-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.93
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 80.16
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.16
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 1.97
Log Po/w (SILICOS-IT) : 1.82
Consensus Log Po/w : 2.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.33
Solubility : 1.18 mg/ml ; 0.00463 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.39 mg/ml ; 0.00548 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.66
Solubility : 0.559 mg/ml ; 0.0022 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.9

Safety of [ 1023595-19-8 ]

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 [ 1023595-19-8 ]

* 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 [ 1023595-19-8 ]
  • Downstream synthetic route of [ 1023595-19-8 ]

[ 1023595-19-8 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1033819-08-7 ]
  • [ 1023595-19-8 ]
Reference: [1] Patent: WO2014/15495, 2014, A1, . Location in patent: Page/Page column 36
[2] Patent: WO2015/17305, 2015, A1, . Location in patent: Page/Page column 61
  • 2
  • [ 123855-51-6 ]
  • [ 1023595-19-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 2, p. 565 - 570
[2] Patent: WO2014/15495, 2014, A1,
[3] Patent: WO2015/17305, 2015, A1,
[4] Patent: WO2016/60941, 2016, A1,
  • 3
  • [ 137076-22-3 ]
  • [ 1023595-19-8 ]
Reference: [1] Patent: WO2014/15495, 2014, A1,
[2] Patent: WO2015/17305, 2015, A1,
[3] Patent: WO2016/60941, 2016, A1,
  • 4
  • [ 124443-68-1 ]
  • [ 1023595-19-8 ]
Reference: [1] Patent: WO2014/15495, 2014, A1,
[2] Patent: WO2015/17305, 2015, A1,
[3] Patent: WO2016/60941, 2016, A1,
  • 5
  • [ 91419-52-2 ]
  • [ 1023595-19-8 ]
Reference: [1] Patent: US2015/111846, 2015, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1023595-19-8 ]

Amides

Chemical Structure| 162167-97-7

[ 162167-97-7 ]

tert-Butyl 3-(aminomethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 146667-84-7

[ 146667-84-7 ]

tert-Butyl 3-(2-hydroxyethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 236406-39-6

[ 236406-39-6 ]

8-Boc-2,8-Diazaspiro[4.5]decane

Similarity: 0.98

Chemical Structure| 1279866-58-8

[ 1279866-58-8 ]

tert-Butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 896464-16-7

[ 896464-16-7 ]

tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate

Similarity: 0.98

Related Parent Nucleus of
[ 1023595-19-8 ]

Aliphatic Heterocycles

Chemical Structure| 162167-97-7

[ 162167-97-7 ]

tert-Butyl 3-(aminomethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 146667-84-7

[ 146667-84-7 ]

tert-Butyl 3-(2-hydroxyethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 236406-39-6

[ 236406-39-6 ]

8-Boc-2,8-Diazaspiro[4.5]decane

Similarity: 0.98

Chemical Structure| 1279866-58-8

[ 1279866-58-8 ]

tert-Butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 896464-16-7

[ 896464-16-7 ]

tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate

Similarity: 0.98

Piperidines

Chemical Structure| 162167-97-7

[ 162167-97-7 ]

tert-Butyl 3-(aminomethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 146667-84-7

[ 146667-84-7 ]

tert-Butyl 3-(2-hydroxyethyl)piperidine-1-carboxylate

Similarity: 0.98

Chemical Structure| 236406-39-6

[ 236406-39-6 ]

8-Boc-2,8-Diazaspiro[4.5]decane

Similarity: 0.98

Chemical Structure| 1279866-58-8

[ 1279866-58-8 ]

tert-Butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 896464-16-7

[ 896464-16-7 ]

tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate

Similarity: 0.98

Spiroes

Chemical Structure| 236406-39-6

[ 236406-39-6 ]

8-Boc-2,8-Diazaspiro[4.5]decane

Similarity: 0.98

Chemical Structure| 1279866-58-8

[ 1279866-58-8 ]

tert-Butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 896464-16-7

[ 896464-16-7 ]

tert-Butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate

Similarity: 0.98

Chemical Structure| 336191-17-4

[ 336191-17-4 ]

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

Similarity: 0.98

Chemical Structure| 1023301-88-3

[ 1023301-88-3 ]

tert-Butyl 2,9-diazaspiro[5.5]undecane-2-carboxylate hydrochloride

Similarity: 0.98