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[ CAS No. 13335-71-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13335-71-2
Chemical Structure| 13335-71-2
Chemical Structure| 13335-71-2
Structure of 13335-71-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 13335-71-2 ]

CAS No. :13335-71-2 MDL No. :MFCD00156912
Formula : C10H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :MLBCURLNKYKBEQ-UHFFFAOYSA-N
M.W : 180.20 Pubchem ID :101369
Synonyms :

Calculated chemistry of [ 13335-71-2 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.44
TPSA : 46.53 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) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.63
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 1.77
Log Po/w (MLOGP) : 1.67
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.94

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.324 mg/ml ; 0.0018 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.104 mg/ml ; 0.00058 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.69
Solubility : 0.368 mg/ml ; 0.00204 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 13335-71-2 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P273-P280-P301+P312+P330-P305+P351+P338+P310-P501 UN#:3261
Hazard Statements:H302-H318-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13335-71-2 ]

* 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 [ 13335-71-2 ]
  • Downstream synthetic route of [ 13335-71-2 ]

[ 13335-71-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 13335-71-2 ]
  • [ 144163-85-9 ]
  • [ 192725-45-4 ]
YieldReaction ConditionsOperation in experiment
76.7% With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 20℃; for 16 h; [00289] Example 18. Preparation of tert-butyl ( 1 S,3S,4S> 1 -benzyl-4- { [(2,6-dimethy.phenoxy)acetyl] amino} -S-hydroxy-5-phenylpentylcarbamate; [00290] A solution of /erf-butyl (lS,3S,4ιS)-l-benzyI-3-hydroxy-5-phenyl-4-amino-pentylcarbamate (38.5 mg, 0.1 mmol), (2,6-dimethyl-phenoxy)-acetic acid (18.9 mg, 1.05 equivalents), l-(3-dimethyl aminopropyl)-3-ethylcarbodiimide hydrochloride (29.7 mg, 1.5 equivalents), and 1-hydroxybenzotriazole (20.4 mg, 1.5 equivalents) in N,N-dimethylformamide (1 mL) was stirred for 4 minutes at room temperature. To this mixture was added N-methylmorpholine (27.5 μL, 2.5 equivalents) and the solution was stirred for 16 hours. The reaction mixture was quenched with saturated sodium bicarbonate, extracted with EtOAc, washed with 10percent citric acid, dried (Na2SO4), and concentrated in vacuo. Column chromatography on silica (3percent MeOH/ CH2CI2) gave a white solid (240 mg, 76.7percent). IH NMR (300 MHz, DMSO-D6) δ ppm 1.31 (s, 9 H), 1.39 - 1.55 (m, J=6.99 Hz, 2 H), 2.14 (s, 6 H), 2.61 (d, ./=6.99 Hz, 2 H), 2.80 (d, 7=7.35 Hz, 2 H), 3.61 - 3.70 (m, 1 H), 3.84 (m, 1 H), 4.00 - 4.11 (m, 2 H), 4.20 - 4.38 (m, 1 H), 4.99 (d, 1 H), 6.66 (d, ./=9.19 Hz, 1 H), 6.88 - 7.28 (m, 13 H), 7.43 (d, 7=9.56 Hz, 1 H); MS m/z 547.4 (M+H)+.
Reference: [1] Patent: EP1170289, 2002, A2, . Location in patent: Page 41
[2] Patent: WO2008/27932, 2008, A2, . Location in patent: Page/Page column 101
[3] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 21, p. 3101 - 3103
[4] Letters in Organic Chemistry, 2018, vol. 15, # 2, p. 87 - 91
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