Home Cart 0 Sign in  

[ CAS No. 1298101-47-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1298101-47-9
Chemical Structure| 1298101-47-9
Structure of 1298101-47-9 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1298101-47-9 ]

Related Doc. of [ 1298101-47-9 ]

Alternatived Products of [ 1298101-47-9 ]

Product Details of [ 1298101-47-9 ]

CAS No. :1298101-47-9 MDL No. :MFCD24469814
Formula : C11H22N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OBSACSBMTRJNPH-BDAKNGLRSA-N
M.W : 214.31 Pubchem ID :69023941
Synonyms :

Calculated chemistry of [ 1298101-47-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 60.1
TPSA : 64.35 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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.78
Log Po/w (MLOGP) : 1.15
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.74
Solubility : 3.93 mg/ml ; 0.0184 mol/l
Class : Very soluble
Log S (Ali) : -2.27
Solubility : 1.14 mg/ml ; 0.00534 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.69
Solubility : 4.42 mg/ml ; 0.0206 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.02

Safety of [ 1298101-47-9 ]

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 [ 1298101-47-9 ]

* 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 [ 1298101-47-9 ]
  • Downstream synthetic route of [ 1298101-47-9 ]

[ 1298101-47-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 1261225-48-2 ]
  • [ 1298101-47-9 ]
YieldReaction ConditionsOperation in experiment
100% With 10% palladium on activated carbon; Degussa type; hydrogen In ethanol for 5 h; tert-butyl (1S,3R)-3-aminocyclohexylcarbamate
To a degassed solution of (1S,3R)-3-(benzyloxycarbonylamino) cyclohexylamino2,2-dimethylpropionate (10 g, 28.4 mmol) in EtOH (473 mL) was added 10percent w/w Pd/C (450mg). The reaction mixture was stirred for 5 h under H2 (1 atm.). The reaction mixture wasfiltered through a pad of Celite® (and washed with EtOH), and the filtrate was concentratedunder reduced pressure to afford the title compound (6.08 g, 28.4 mmol, 100percent yield) as a white solid.
100% With 10% palladium on activated carbon; Degussa type; hydrogen In ethanol for 5 h; To a degassed solution of (lS,3R)-3-(Benzyloxycarbonylamino)cyclohexylamino 2,2- dimethylpropionate (10 g, 28.4 mmol) in EtOH (473 mL) was added 10percent w/w Pd/C (450 mg). The reaction mixture was stirred 5h under H2 (1 atm). The reaction mixture was filtered through a pad of celite (EtOH), then the filtrate was evaporated to dryness to afford the title compound (6.08 g, 28.4 mmol, 100percent) as a white solid.
100% With 10% palladium on activated carbon; Degussa type; hydrogen In ethanol for 5 h; [1 66j To a degassed solution of (1 S,3R-3 -( enzyioxycarbonylamino)cyciohexylamino 2,2-dimethvipropionate (10 g, 28.4 mmol) in FtOH (473 ml.) was added 10percent w/w Pd/C (450 mg).The reaction mixture was stirred 5h under H2 (1 atm). The reaction mixture was filtered through a pad of celite (EtOH) and the filtrate was evaporated to dryness to afford the title compound (6.08 g, 28.4 mmoi, 100percent) as a white solid.
Reference: [1] Patent: WO2015/58140, 2015, A1, . Location in patent: Paragraph 00310
[2] Patent: WO2015/154039, 2015, A2, . Location in patent: Paragraph 248; 249; 446; 447
[3] Patent: WO2016/58544, 2016, A1, . Location in patent: Paragraph 165; 166; 375
  • 2
  • [ 1261225-49-3 ]
  • [ 1298101-47-9 ]
Reference: [1] Patent: WO2012/83122, 2012, A1, . Location in patent: Page/Page column 119
[2] Patent: WO2017/89518, 2017, A1, . Location in patent: Page/Page column 15
  • 3
  • [ 53084-60-9 ]
  • [ 1298101-47-9 ]
Reference: [1] Patent: WO2012/83122, 2012, A1,
  • 4
  • [ 227783-08-6 ]
  • [ 1298101-47-9 ]
Reference: [1] Patent: WO2012/83122, 2012, A1,
  • 5
  • [ 1259278-09-5 ]
  • [ 1298101-47-9 ]
Reference: [1] Patent: WO2012/83122, 2012, A1,
  • 6
  • [ 1259278-11-9 ]
  • [ 1298101-47-9 ]
Reference: [1] Patent: WO2012/83122, 2012, A1,
  • 7
  • [ 1259278-12-0 ]
  • [ 1298101-47-9 ]
Reference: [1] Patent: WO2012/83122, 2012, A1,
  • 8
  • [ 222530-39-4 ]
  • [ 1298101-47-9 ]
Reference: [1] Patent: WO2015/58140, 2015, A1,
[2] Patent: WO2016/58544, 2016, A1,
[3] Patent: WO2015/154039, 2015, A2,
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1298101-47-9 ]

Aliphatic Cyclic Hydrocarbons

Chemical Structure| 645400-44-8

[ 645400-44-8 ]

tert-Butyl ((1S,3S)-3-aminocyclopentyl)carbamate

Similarity: 0.98

Chemical Structure| 177906-48-8

[ 177906-48-8 ]

trans-tert-Butyl (4-aminocyclohexyl)carbamate

Similarity: 0.98

Chemical Structure| 195314-59-1

[ 195314-59-1 ]

tert-Butyl (4-aminocyclohexyl)carbamate

Similarity: 0.98

Chemical Structure| 1197239-37-4

[ 1197239-37-4 ]

tert-Butyl (3-aminocyclopentyl)carbamate hydrochloride

Similarity: 0.95

Chemical Structure| 1090904-48-5

[ 1090904-48-5 ]

tert-Butyl (3-aminocyclobutyl)carbamate

Similarity: 0.95

Amides

Chemical Structure| 1983858-46-3

[ 1983858-46-3 ]

tert-Butyl (1-aminopentan-3-yl)carbamate hydrochloride

Similarity: 0.98

Chemical Structure| 645400-44-8

[ 645400-44-8 ]

tert-Butyl ((1S,3S)-3-aminocyclopentyl)carbamate

Similarity: 0.98

Chemical Structure| 177906-48-8

[ 177906-48-8 ]

trans-tert-Butyl (4-aminocyclohexyl)carbamate

Similarity: 0.98

Chemical Structure| 195314-59-1

[ 195314-59-1 ]

tert-Butyl (4-aminocyclohexyl)carbamate

Similarity: 0.98

Chemical Structure| 1197239-37-4

[ 1197239-37-4 ]

tert-Butyl (3-aminocyclopentyl)carbamate hydrochloride

Similarity: 0.95

Amines

Chemical Structure| 1983858-46-3

[ 1983858-46-3 ]

tert-Butyl (1-aminopentan-3-yl)carbamate hydrochloride

Similarity: 0.98

Chemical Structure| 645400-44-8

[ 645400-44-8 ]

tert-Butyl ((1S,3S)-3-aminocyclopentyl)carbamate

Similarity: 0.98

Chemical Structure| 177906-48-8

[ 177906-48-8 ]

trans-tert-Butyl (4-aminocyclohexyl)carbamate

Similarity: 0.98

Chemical Structure| 195314-59-1

[ 195314-59-1 ]

tert-Butyl (4-aminocyclohexyl)carbamate

Similarity: 0.98

Chemical Structure| 1197239-37-4

[ 1197239-37-4 ]

tert-Butyl (3-aminocyclopentyl)carbamate hydrochloride

Similarity: 0.95