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[ CAS No. 102624-96-4 ] {[proInfo.proName]}

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Chemical Structure| 102624-96-4
Chemical Structure| 102624-96-4
Structure of 102624-96-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 102624-96-4 ]

CAS No. :102624-96-4 MDL No. :MFCD06796562
Formula : C4H8ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RNIZUCJGSDJAOQ-UHFFFAOYSA-N
M.W : 137.56 Pubchem ID :13374356
Synonyms :

Calculated chemistry of [ 102624-96-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 34.68
TPSA : 49.33 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) : -8.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : -2.38
Log Po/w (WLOGP) : -0.29
Log Po/w (MLOGP) : -0.38
Log Po/w (SILICOS-IT) : -0.02
Consensus Log Po/w : -0.61

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.87
Solubility : 1030.0 mg/ml ; 7.46 mol/l
Class : Highly soluble
Log S (Ali) : 1.88
Solubility : 10500.0 mg/ml ; 76.3 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.17
Solubility : 204.0 mg/ml ; 1.49 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 102624-96-4 ]

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 [ 102624-96-4 ]

* 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 [ 102624-96-4 ]
  • Downstream synthetic route of [ 102624-96-4 ]

[ 102624-96-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 24424-99-5 ]
  • [ 102624-96-4 ]
  • [ 142253-55-2 ]
YieldReaction ConditionsOperation in experiment
58% With triethylamine In dichloromethane at 20℃; for 18 h; To a stirred solution of azetidine-3-carboxylic acid hydrochloride salt (1.Og, 7.27 mmol) in DCM (35 mL) is added di-tert-butyl dicarbonate (1.74 g, 8.0 mmol) followed by triethylamine (2.2 mL, 16 mmol). Stirring is continued at room temperature for 18 h.Solvent is removed under reduced pressure. The residue is redissolved in EtOAc (50 mL), washed with saturated aqueous potassium hydrogen sulphate (10 mL) followed by water (20 mL), dried (Na2SO4), filtered and concentrated under reduced pressure to afford 1.0 g (58percent) of l-(tert-butoxycarbonyl)azetidine-3-carboxylic acid. mJz = 146[M++H-tBu], 187 [M++H-tBu +MeCN].
Reference: [1] Patent: WO2010/80357, 2010, A1, . Location in patent: Page/Page column 45
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