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[ CAS No. 1219019-22-3 ] {[proInfo.proName]}

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Chemical Structure| 1219019-22-3
Chemical Structure| 1219019-22-3
Structure of 1219019-22-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1219019-22-3 ]

CAS No. :1219019-22-3 MDL No. :MFCD17214231
Formula : C4H10ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :XUMSHCRPQCZRGX-UHFFFAOYSA-N
M.W : 123.58 Pubchem ID :53308466
Synonyms :

Calculated chemistry of [ 1219019-22-3 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 30.06
TPSA : 46.25 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) : -7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.02
Log Po/w (WLOGP) : 0.27
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : -0.12
Consensus Log Po/w : 0.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.62
Solubility : 29.7 mg/ml ; 0.241 mol/l
Class : Very soluble
Log S (Ali) : -0.54
Solubility : 35.4 mg/ml ; 0.286 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.51
Solubility : 400.0 mg/ml ; 3.24 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 1219019-22-3 ]

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 [ 1219019-22-3 ]

* 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 [ 1219019-22-3 ]
  • Downstream synthetic route of [ 1219019-22-3 ]

[ 1219019-22-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 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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