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[ CAS No. 93-56-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 93-56-1
Chemical Structure| 93-56-1
Structure of 93-56-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 93-56-1 ]

Related Doc. of [ 93-56-1 ]

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Product Citations

Product Details of [ 93-56-1 ]

CAS No. :93-56-1 MDL No. :MFCD00003546
Formula : C8H10O2 Boiling Point : -
Linear Structure Formula :HOCH(C6H5)CH2OH InChI Key :PWMWNFMRSKOCEY-UHFFFAOYSA-N
M.W : 138.16 Pubchem ID :7149
Synonyms :

Calculated chemistry of [ 93-56-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 38.54
TPSA : 40.46 ?2

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) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : 0.39
Log Po/w (MLOGP) : 0.94
Log Po/w (SILICOS-IT) : 1.22
Consensus Log Po/w : 0.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.24
Solubility : 7.92 mg/ml ; 0.0573 mol/l
Class : Very soluble
Log S (Ali) : -0.78
Solubility : 22.7 mg/ml ; 0.164 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.67
Solubility : 2.95 mg/ml ; 0.0213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 93-56-1 ]

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

Application In Synthesis of [ 93-56-1 ]

* 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.

  • Downstream synthetic route of [ 93-56-1 ]

[ 93-56-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 93-56-1 ]
  • [ 16355-00-3 ]
YieldReaction ConditionsOperation in experiment
With ketoreductase; stereospecific carbonyl reductase 1; zinc(II) sulfate; In aq. phosphate buffer; at 30℃; for 8h;pH 7.0;Enzymatic reaction; The biocatalytic deracemization of racemic (R,S)-PED was performed by the following methods: a reaction mixture (2.0 mL) containing 1gL-1 (R,S)-PED, 1 mM ZnSO4, and the purified enzymes of SCR1 and KRD. The reaction was performed at 30C and 200 rpm for 8 h. The analytical methods were carried out as described above. The reaction parameters, including activity ratio of SCR1 (20-100 U) to KRD (20-100 U), molar ratio of NADP+ (0.05-0.2 mM) to NADPH (0.05-0.2 mM), and substrate concentration (1-5 gL-1), were evaluated for the deracemization of (R,S)-PED to (R)-enantiomer.
  • 2
  • [ 186581-53-3 ]
  • [ 93-56-1 ]
  • [ 2979-22-8 ]
  • [ 3587-84-6 ]
  • 3
  • [ 93-56-1 ]
  • [ 2979-22-8 ]
  • [ 122-78-1 ]
  • [ 3587-84-6 ]
  • 4
  • [ 93-56-1 ]
  • [ 16355-00-3 ]
  • [ 25779-13-9 ]
YieldReaction ConditionsOperation in experiment
In hexane; isopropyl alcohol; at 35℃;Resolution of racemate;Product distribution / selectivity; 1HNMR (400 MHz, CD3COCD3) δ 3.53 (dd, J=2 Hz, 4 Hz, 1H, CHHOH), 3.64 (dd, J=2 Hz, 10 Hz, 1H, CHHOH), 4.04 (br, H, OH), 4.43 (br, 1H, OH), 4.73 (dd, J=4 Hz, 10 Hz, 1H, CHOH), 7.21-7.40 (m, 5H, aromatic H); HPLC (CHIRALCEL OB; solvent, hexane/2-propanol=98/2; flow rate, 1.0 ml/min; temperature, 35 C.; UV wavelength, 220 nm); tR of both optical isomers of 1-phenyl-1,2-ethanediol, 26.0 minutes and 36.2 minutes. In the reaction, the optical isomer detected at 26.0 minutes was a main component, but R and S isomers were not identified.
  • 5
  • [ 93-56-1 ]
  • [ 98-88-4 ]
  • [ 16355-00-3 ]
  • [ 25779-13-9 ]
  • [ 289625-33-8 ]
  • [ 70111-04-5 ]
  • 6
  • [ 67-56-1 ]
  • [ 93-56-1 ]
  • [ 2979-22-8 ]
  • 7
  • [ 51792-34-8 ]
  • [ 93-56-1 ]
  • [ 188647-04-3 ]
  • 8
  • [ 292638-84-7 ]
  • [ 67-56-1 ]
  • [ 93-56-1 ]
  • [ 2979-22-8 ]
  • [ 100-52-7 ]
  • 9
  • [ 93-56-1 ]
  • [ 7149-75-9 ]
  • C15H12ClN [ No CAS ]
  • 5-chloro-4-methyl-2-phenylindole [ No CAS ]
  • 10
  • [ 93-56-1 ]
  • [ 32202-61-2 ]
  • C17H15N [ No CAS ]
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