Home Cart 0 Sign in  
X

[ CAS No. 132414-81-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 132414-81-4
Chemical Structure| 132414-81-4
Chemical Structure| 132414-81-4
Structure of 132414-81-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 132414-81-4 ]

Related Doc. of [ 132414-81-4 ]

Alternatived Products of [ 132414-81-4 ]

Product Details of [ 132414-81-4 ]

CAS No. :132414-81-4 MDL No. :MFCD08235016
Formula : C11H20N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NYGXZCRPVBPJTA-UHFFFAOYSA-N
M.W :212.29 Pubchem ID :22562205
Synonyms :

Calculated chemistry of [ 132414-81-4 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 66.0
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 : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.45
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.65
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 6.24 mg/ml ; 0.0294 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 9.09 mg/ml ; 0.0428 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.37
Solubility : 8.97 mg/ml ; 0.0423 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.06

Safety of [ 132414-81-4 ]

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 [ 132414-81-4 ]

* 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 [ 132414-81-4 ]
  • Downstream synthetic route of [ 132414-81-4 ]

[ 132414-81-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 132414-80-3 ]
  • [ 132414-81-4 ]
YieldReaction ConditionsOperation in experiment
93% With palladium on activated charcoal; ammonium formate In methanol for 2 h; Inert atmosphere; Reflux To a solution of tert-butyl 1 -benzyl-octahydropyrrolo[2,3 -c]pyrrole-5 -carboxylate (p’7O, 1.68 g, 5.5 mmol) in MeOH (40 mL) underN2, ammonium formate (3.5 g, 55.5 mmol) was added followed by Pd/C (600 mg). The mixture was heated at reflux for 2 hrs, then cooled andfiltered over a pad of celite® rinsing with MeOH. After evaporation the residue was dissolved with DCM and washed with NaHCO3 ss, the organic phase was separated, dried and evaporated to afford 1.1 g of title compound (p7l, y= 93percent) as grey oil. MS (m/z): 213.2 [IVIH]t
Reference: [1] Patent: WO2017/21920, 2017, A1, . Location in patent: Paragraph 0637; 0638
  • 2
  • [ 34619-03-9 ]
  • [ 132414-81-4 ]
Reference: [1] Patent: WO2017/21920, 2017, A1,
  • 3
  • [ 128740-02-3 ]
  • [ 132414-81-4 ]
Reference: [1] Patent: WO2017/21920, 2017, A1,
  • 4
  • [ 128740-03-4 ]
  • [ 132414-81-4 ]
Reference: [1] Patent: WO2017/21920, 2017, A1,
  • 5
  • [ 132414-78-9 ]
  • [ 132414-81-4 ]
Reference: [1] Patent: WO2017/21920, 2017, A1,
  • 6
  • [ 132414-50-7 ]
  • [ 132414-81-4 ]
Reference: [1] Patent: WO2017/21920, 2017, A1,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 132414-81-4 ]

Amides

Chemical Structure| 159991-07-8

[ 159991-07-8 ]

(4aS,7aS)-tert-Butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate

Similarity: 0.98

Chemical Structure| 186203-81-6

[ 186203-81-6 ]

tert-Butyl hexahydro-1H-pyrrolo[3,4-b]pyridine-6(2H)-carboxylate

Similarity: 0.98

Chemical Structure| 1523571-18-7

[ 1523571-18-7 ]

tert-Butyl 3,6-diazabicyclo[3.2.1]octane-6-carboxylate hydrochloride

Similarity: 0.96

Chemical Structure| 122848-57-1

[ 122848-57-1 ]

tert-Butyl 3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

Similarity: 0.96

Chemical Structure| 1214743-62-0

[ 1214743-62-0 ]

tert-Butyl 3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

Similarity: 0.96

Related Parent Nucleus of
[ 132414-81-4 ]

Aliphatic Heterocycles

Chemical Structure| 159991-07-8

[ 159991-07-8 ]

(4aS,7aS)-tert-Butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate

Similarity: 0.98

Chemical Structure| 1523571-18-7

[ 1523571-18-7 ]

tert-Butyl 3,6-diazabicyclo[3.2.1]octane-6-carboxylate hydrochloride

Similarity: 0.96

Chemical Structure| 122848-57-1

[ 122848-57-1 ]

tert-Butyl 3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

Similarity: 0.96

Chemical Structure| 1214743-62-0

[ 1214743-62-0 ]

tert-Butyl 3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

Similarity: 0.96

Chemical Structure| 113451-59-5

[ 113451-59-5 ]

(1S,4S)-2-Boc-2,5-diazabicyclo[2.2.1]heptane

Similarity: 0.94

Other Aliphatic Heterocycles

Chemical Structure| 159991-07-8

[ 159991-07-8 ]

(4aS,7aS)-tert-Butyl octahydro-1H-pyrrolo[3,4-b]pyridine-1-carboxylate

Similarity: 0.98

Chemical Structure| 186203-81-6

[ 186203-81-6 ]

tert-Butyl hexahydro-1H-pyrrolo[3,4-b]pyridine-6(2H)-carboxylate

Similarity: 0.98

Chemical Structure| 1523571-18-7

[ 1523571-18-7 ]

tert-Butyl 3,6-diazabicyclo[3.2.1]octane-6-carboxylate hydrochloride

Similarity: 0.96

Chemical Structure| 122848-57-1

[ 122848-57-1 ]

tert-Butyl 3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

Similarity: 0.96

Chemical Structure| 1214743-62-0

[ 1214743-62-0 ]

tert-Butyl 3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

Similarity: 0.96