Home Cart 0 Sign in  

[ CAS No. 155497-10-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 155497-10-2
Chemical Structure| 155497-10-2
Structure of 155497-10-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 155497-10-2 ]

Related Doc. of [ 155497-10-2 ]

Alternatived Products of [ 155497-10-2 ]

Product Details of [ 155497-10-2 ]

CAS No. :155497-10-2 MDL No. :MFCD04039855
Formula : C17H26N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MHRKPCRXBAHJGS-UHFFFAOYSA-N
M.W : 276.37 Pubchem ID :5108694
Synonyms :

Calculated chemistry of [ 155497-10-2 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.59
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 88.69
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.23
Log Po/w (XLOGP3) : 2.85
Log Po/w (WLOGP) : 2.5
Log Po/w (MLOGP) : 2.43
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.189 mg/ml ; 0.000653 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.121 mg/ml ; 0.000415 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.37
Solubility : 0.0125 mg/ml ; 0.0000431 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.82

Safety of [ 155497-10-2 ]

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 [ 155497-10-2 ]

* 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 [ 155497-10-2 ]
  • Downstream synthetic route of [ 155497-10-2 ]

[ 155497-10-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 155497-10-2 ]
  • [ 149366-79-0 ]
Reference: [1] Patent: WO2004/105750, 2004, A1, . Location in patent: Page 14; 26
[2] Patent: US6166015, 2000, A,
[3] Patent: US2003/236277, 2003, A1, . Location in patent: Page 27
[4] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 12, p. 4153 - 4158
  • 2
  • [ 24424-99-5 ]
  • [ 93138-61-5 ]
  • [ 155497-10-2 ]
Reference: [1] Patent: US6166015, 2000, A,
[2] Patent: US2003/236277, 2003, A1, . Location in patent: Page 27
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 155497-10-2 ]

Aryls

Chemical Structure| 370879-56-4

[ 370879-56-4 ]

cis-tert-Butyl 5-benzylhexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate

Similarity: 0.97

Chemical Structure| 227940-71-8

[ 227940-71-8 ]

tert-Butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

Similarity: 0.92

Chemical Structure| 144282-37-1

[ 144282-37-1 ]

tert-Butyl (S)-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)carbamate

Similarity: 0.89

Chemical Structure| 929301-99-5

[ 929301-99-5 ]

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

Similarity: 0.89

Chemical Structure| 99735-30-5

[ 99735-30-5 ]

tert-Butyl (1-benzylpyrrolidin-3-yl)carbamate

Similarity: 0.89

Amides

Chemical Structure| 370879-56-4

[ 370879-56-4 ]

cis-tert-Butyl 5-benzylhexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate

Similarity: 0.97

Chemical Structure| 227940-71-8

[ 227940-71-8 ]

tert-Butyl 7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate

Similarity: 0.92

Chemical Structure| 144282-37-1

[ 144282-37-1 ]

tert-Butyl (S)-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)carbamate

Similarity: 0.89

Chemical Structure| 929301-99-5

[ 929301-99-5 ]

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

Similarity: 0.89

Chemical Structure| 99735-30-5

[ 99735-30-5 ]

tert-Butyl (1-benzylpyrrolidin-3-yl)carbamate

Similarity: 0.89

Amines

Chemical Structure| 144282-37-1

[ 144282-37-1 ]

tert-Butyl (S)-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)carbamate

Similarity: 0.89

Chemical Structure| 131878-23-4

[ 131878-23-4 ]

(R)-tert-Butyl (1-benzylpyrrolidin-3-yl)carbamate

Similarity: 0.89

Chemical Structure| 99735-30-5

[ 99735-30-5 ]

tert-Butyl (1-benzylpyrrolidin-3-yl)carbamate

Similarity: 0.89

Chemical Structure| 73889-19-7

[ 73889-19-7 ]

tert-Butyl (1-benzylpiperidin-4-yl)carbamate

Similarity: 0.88

Chemical Structure| 108468-00-4

[ 108468-00-4 ]

1-(N-Boc-aminomethyl)-4-(aminomethyl)benzene

Similarity: 0.86

Related Parent Nucleus of
[ 155497-10-2 ]

Aliphatic Heterocycles

Chemical Structure| 370879-56-4

[ 370879-56-4 ]

cis-tert-Butyl 5-benzylhexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate

Similarity: 0.97

Chemical Structure| 144282-37-1

[ 144282-37-1 ]

tert-Butyl (S)-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)carbamate

Similarity: 0.89

Chemical Structure| 131878-23-4

[ 131878-23-4 ]

(R)-tert-Butyl (1-benzylpyrrolidin-3-yl)carbamate

Similarity: 0.89

Chemical Structure| 929301-99-5

[ 929301-99-5 ]

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

Similarity: 0.89

Chemical Structure| 99735-30-5

[ 99735-30-5 ]

tert-Butyl (1-benzylpyrrolidin-3-yl)carbamate

Similarity: 0.89

Pyrrolidines

Chemical Structure| 144282-37-1

[ 144282-37-1 ]

tert-Butyl (S)-(5-benzyl-5-azaspiro[2.4]heptan-7-yl)carbamate

Similarity: 0.89

Chemical Structure| 131878-23-4

[ 131878-23-4 ]

(R)-tert-Butyl (1-benzylpyrrolidin-3-yl)carbamate

Similarity: 0.89

Chemical Structure| 99735-30-5

[ 99735-30-5 ]

tert-Butyl (1-benzylpyrrolidin-3-yl)carbamate

Similarity: 0.89

Chemical Structure| 646055-62-1

[ 646055-62-1 ]

tert-Butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate

Similarity: 0.86

Chemical Structure| 478832-03-0

[ 478832-03-0 ]

tert-Butyl (1-benzyl-5-oxopyrrolidin-3-yl)carbamate

Similarity: 0.78