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[ CAS No. 3618-96-0 ] {[proInfo.proName]}

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Chemical Structure| 3618-96-0
Chemical Structure| 3618-96-0
Structure of 3618-96-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 3618-96-0 ]

CAS No. :3618-96-0 MDL No. :MFCD00066060
Formula : C12H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IKGHIFGXPVLPFD-NSHDSACASA-N
M.W : 221.25 Pubchem ID :704002
Synonyms :

Calculated chemistry of [ 3618-96-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.73
TPSA : 55.4 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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.14
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 0.91
Log Po/w (MLOGP) : 1.45
Log Po/w (SILICOS-IT) : 1.75
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.67
Solubility : 4.7 mg/ml ; 0.0212 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 4.74 mg/ml ; 0.0214 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.105 mg/ml ; 0.000476 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.03

Safety of [ 3618-96-0 ]

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 [ 3618-96-0 ]

* 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 [ 3618-96-0 ]

[ 3618-96-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3618-96-0 ]
  • [ 52485-51-5 ]
YieldReaction ConditionsOperation in experiment
87% With lithium borohydride In tetrahydrofuran at 0℃; for 4 h; General procedure: To a solution of compound (S)-2 (19.9g, 90.0mmol) in THF (300mL) was added LiBH4 (2.97g, 135.0mmol) at 0°C and then the reaction mixture was stirred for 4h at this temperature. The reaction was quenched with aqueous NaOH. After filtration, the organic solvent was evaporated under reduced pressure to give the crude product. Purification by column chromatography (silica gel, CH2Cl2/CH3OH=50:1, v/v) afforded compound (S)-3 (15.1g, 87percent) as a white solid. Mp=92–94°C; [α]D20 −20.8 (c 1.20, CHCl3); 1H NMR (400MHz, DMSO-d6) δ 7.69 (d, J=8.0Hz, 1H), 7.26 (t, J=7.6Hz, 2H), 7.21–7.17 (m, 3H), 4.75 (br s, 1H), 3.92–3.83 (m, 1H), 3.36–3.28 (m,2H), 2.82 (dd, J=13.6, 5.6Hz, 1H), 2.59 (dd, J=13.6, 8.4Hz, 1H), 1.74 (s, 3H); 13C NMR (100MHz, DMSO-d6) δ 168.80, 139.30, 129.05 (2C), 128.07 (2C), 125.86, 62.58, 52.40, 36.62, 22.73; HRMS calcd for C11H16NO2 [M+H]+ 194.1176, found 194.1173.
Reference: [1] Chemical Communications, 2015, vol. 51, # 49, p. 9991 - 9994
[2] Tetrahedron, 2014, vol. 70, # 31, p. 4602 - 4610
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