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[ CAS No. 389890-43-1 ] {[proInfo.proName]}

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Chemical Structure| 389890-43-1
Chemical Structure| 389890-43-1
Structure of 389890-43-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 389890-43-1 ]

CAS No. :389890-43-1 MDL No. :MFCD09038208
Formula : C9H17NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :WSUMHFNEPOYLJM-UHFFFAOYSA-N
M.W : 187.24 Pubchem ID :22594430
Synonyms :

Calculated chemistry of [ 389890-43-1 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 48.94
TPSA : 58.56 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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 0.3
Consensus Log Po/w : 0.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.28
Solubility : 9.71 mg/ml ; 0.0519 mol/l
Class : Very soluble
Log S (Ali) : -1.68
Solubility : 3.88 mg/ml ; 0.0207 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.91
Solubility : 23.2 mg/ml ; 0.124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.88

Safety of [ 389890-43-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 389890-43-1 ]

* 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 [ 389890-43-1 ]
  • Downstream synthetic route of [ 389890-43-1 ]

[ 389890-43-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 389890-43-1 ]
  • [ 154748-63-7 ]
Reference: [1] Patent: WO2016/105485, 2016, A2,
  • 2
  • [ 24424-99-5 ]
  • [ 389890-43-1 ]
Reference: [1] Patent: WO2015/179190, 2015, A1,
  • 3
  • [ 389890-43-1 ]
  • [ 1219019-22-3 ]
YieldReaction ConditionsOperation in experiment
98% With hydrogenchloride In methanol at 20℃; for 4 h; The mixture of tert-butyl ((lS,3S)-3-hydroxycyclobutyl)carbamate (seePREPARATION 4A; 187 mg, 1 mmol, 1.0 eqv) in HCl/MeOH 4 N (15 ml) was stirred at room temperature for 4 hours. Reaction mixture was concentrated to give (lS,3S)-3- aminocyclobutanol hydrochloride. (120 mg, 0.98 mmol, 98percentyield) ESI-MS (M+l): 88 calc. for C4H9NO 87
Reference: [1] Patent: WO2011/143366, 2011, A1, . Location in patent: Page/Page column 144
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