Home Cart 0 Sign in  
X

[ CAS No. 25137-01-3 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 25137-01-3
Chemical Structure| 25137-01-3
Chemical Structure| 25137-01-3
Structure of 25137-01-3 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 25137-01-3 ]

Related Doc. of [ 25137-01-3 ]

Alternatived Products of [ 25137-01-3 ]

Product Details of [ 25137-01-3 ]

CAS No. :25137-01-3 MDL No. :MFCD03093637
Formula : C8H15NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XIWBSOUNZWSFKU-SSDOTTSWSA-N
M.W : 157.21 Pubchem ID :185582
Synonyms :

Calculated chemistry of [ 25137-01-3 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.46
TPSA : 38.33 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) : -7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 0.08
Log Po/w (WLOGP) : 0.17
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.67
Solubility : 33.8 mg/ml ; 0.215 mol/l
Class : Very soluble
Log S (Ali) : -0.44
Solubility : 57.2 mg/ml ; 0.364 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.56
Solubility : 4.36 mg/ml ; 0.0277 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.1

Safety of [ 25137-01-3 ]

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 [ 25137-01-3 ]

* 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.

  • Upstream synthesis route of [ 25137-01-3 ]
  • Downstream synthetic route of [ 25137-01-3 ]

[ 25137-01-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 71962-74-8 ]
  • [ 25137-01-3 ]
  • [ 37675-18-6 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 13, p. 2843 - 2845
[2] Heterocycles, 1999, vol. 51, # 8, p. 1913 - 1919
[3] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 10, p. 2829 - 2834
[4] Journal of Labelled Compounds and Radiopharmaceuticals, 2010, vol. 53, # 9, p. 598 - 600
  • 2
  • [ 71962-74-8 ]
  • [ 25137-01-3 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1951, vol. 70, p. 899,913
[2] Chemische Berichte, 1969, vol. 102, p. 2864
[3] Gazzetta Chimica Italiana, 1972, vol. 102, p. 189,190, 192, 193
[4] Bulletin des Societes Chimiques Belges, 1995, vol. 104, # 12, p. 721 - 726
[5] Organic Process Research and Development, 2003, vol. 7, # 6, p. 866 - 872
  • 3
  • [ 614-18-6 ]
  • [ 25137-01-3 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1951, vol. 70, p. 899,913
  • 4
  • [ 71962-74-8 ]
  • [ 25137-01-3 ]
  • [ 37675-18-6 ]
Reference: [1] Tetrahedron Letters, 2004, vol. 45, # 13, p. 2843 - 2845
[2] Heterocycles, 1999, vol. 51, # 8, p. 1913 - 1919
[3] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 10, p. 2829 - 2834
[4] Journal of Labelled Compounds and Radiopharmaceuticals, 2010, vol. 53, # 9, p. 598 - 600
  • 5
  • [ 25137-01-3 ]
  • [ 37675-20-0 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 3, p. 1166 - 1170
[2] Tetrahedron Letters, 2002, vol. 43, # 49, p. 8917 - 8919
[3] Chemical and Pharmaceutical Bulletin, 2005, vol. 53, # 4, p. 437 - 440
[4] Patent: EP1553074, 2005, A1, . Location in patent: Page/Page column 37
  • 6
  • [ 25137-01-3 ]
  • [ 140645-24-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2005, vol. 53, # 4, p. 437 - 440
[2] Patent: EP1213281, 2002, A1,
  • 7
  • [ 24424-99-5 ]
  • [ 25137-01-3 ]
  • [ 194726-40-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 21, p. 3235 - 3238
[2] Journal of Medicinal Chemistry, 2009, vol. 52, # 3, p. 610 - 625
[3] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 10, p. 2829 - 2834
[4] Patent: US6335324, 2002, B1, . Location in patent: Page column 253
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 25137-01-3 ]

Esters

Chemical Structure| 37675-19-7

[ 37675-19-7 ]

(R)-Ethyl piperidine-3-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 297172-01-1

[ 297172-01-1 ]

(R)-Ethyl 3-methylpiperidine-3-carboxylate

Similarity: 0.98

Chemical Structure| 4842-86-8

[ 4842-86-8 ]

Ethyl 3-piperidinecarboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 5166-67-6

[ 5166-67-6 ]

Ethyl N-methylpiperidine-3-carboxylate

Similarity: 0.95

Chemical Structure| 176523-95-8

[ 176523-95-8 ]

Ethyl 3-methylpiperidine-3-carboxylate hydrochloride

Similarity: 0.95

Related Parent Nucleus of
[ 25137-01-3 ]

Aliphatic Heterocycles

Chemical Structure| 37675-19-7

[ 37675-19-7 ]

(R)-Ethyl piperidine-3-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 297172-01-1

[ 297172-01-1 ]

(R)-Ethyl 3-methylpiperidine-3-carboxylate

Similarity: 0.98

Chemical Structure| 4842-86-8

[ 4842-86-8 ]

Ethyl 3-piperidinecarboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 5166-67-6

[ 5166-67-6 ]

Ethyl N-methylpiperidine-3-carboxylate

Similarity: 0.95

Chemical Structure| 176523-95-8

[ 176523-95-8 ]

Ethyl 3-methylpiperidine-3-carboxylate hydrochloride

Similarity: 0.95

Piperidines

Chemical Structure| 37675-19-7

[ 37675-19-7 ]

(R)-Ethyl piperidine-3-carboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 297172-01-1

[ 297172-01-1 ]

(R)-Ethyl 3-methylpiperidine-3-carboxylate

Similarity: 0.98

Chemical Structure| 4842-86-8

[ 4842-86-8 ]

Ethyl 3-piperidinecarboxylate hydrochloride

Similarity: 0.98

Chemical Structure| 5166-67-6

[ 5166-67-6 ]

Ethyl N-methylpiperidine-3-carboxylate

Similarity: 0.95

Chemical Structure| 176523-95-8

[ 176523-95-8 ]

Ethyl 3-methylpiperidine-3-carboxylate hydrochloride

Similarity: 0.95