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[ CAS No. 57090-45-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 57090-45-6
Chemical Structure| 57090-45-6
Structure of 57090-45-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 57090-45-6 ]

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Product Details of [ 57090-45-6 ]

CAS No. :57090-45-6 MDL No. :MFCD00135169
Formula : C3H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SSZWWUDQMAHNAQ-VKHMYHEASA-N
M.W : 110.54 Pubchem ID :148793
Synonyms :

Calculated chemistry of [ 57090-45-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 23.65
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) : -7.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : -0.49
Log Po/w (WLOGP) : -0.42
Log Po/w (MLOGP) : -0.18
Log Po/w (SILICOS-IT) : 0.16
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) : -0.08
Solubility : 91.0 mg/ml ; 0.823 mol/l
Class : Very soluble
Log S (Ali) : 0.11
Solubility : 142.0 mg/ml ; 1.28 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.14
Solubility : 79.7 mg/ml ; 0.721 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.32

Safety of [ 57090-45-6 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P261-P270-P202-P201-P271-P264-P280-P308+P313-P361+P364-P332+P313-P301+P310+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P405-P501 UN#:2922
Hazard Statements:H300-H311-H332-H315-H318-H361 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 57090-45-6 ]

* 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 [ 57090-45-6 ]

[ 57090-45-6 ] Synthesis Path-Downstream   1~11

  • 1
  • barium D-3-chloropropane-1,2-diol-1-phosphate [ No CAS ]
  • [ 57090-45-6 ]
  • [ 60827-45-4 ]
  • 2
  • [ 96-24-2 ]
  • [ 57090-45-6 ]
  • [ 60827-45-4 ]
  • D-3-chloropropane-1,2-diol-1-phosphate [ No CAS ]
  • 3
  • [ 869-50-1 ]
  • [ 57090-45-6 ]
  • [ 60827-45-4 ]
  • 4
  • [ 78692-88-3 ]
  • [ 57090-45-6 ]
  • [ 60827-45-4 ]
  • 6
  • [ 96-24-2 ]
  • [ 57090-45-6 ]
  • [ 60827-45-4 ]
  • 7
  • [ 106-89-8 ]
  • [ 67843-74-7 ]
  • [ 57090-45-6 ]
  • [ 60827-45-4 ]
YieldReaction ConditionsOperation in experiment
26% With Aspergillus niger epoxide hydrolases immobilized onto modified Eupergit C; In aq. phosphate buffer; dimethyl sulfoxide; at 25℃; for 3h;pH 6.5;Enzymatic reaction;Kinetics; General procedure: Asymmetric hydrolysis of (R/S)-SO, (R/S)-PO and (R/S)-ECH were examined in a batch type reactor (1.1 cm × 5 cm). To 1.5 mL of 100 mM phosphate buffer (pH = 7.0 for the free and EHIL; pH = 6.5 for EHIF and EHIE), 100 L of the free EH solution (1 mg mL-1) or 30 mg of each immobilized EH was loaded and the mixture kept at 25 C for 2 min. The reaction was initiated by the addition 0.4 mL of each racemic epoxide solution (0.5 M in DMSO). A hundred microliters of aliquots withdrawn at different time intervals (15, 30,60, 90, 120, 180 and 240 min) were mixed with 400 L of diethylether and analyzed by a Shodex ORpak CDC-453 HQ chiral HPLC column (4.6 mm × 150 mm) according to Yildirim et al. [23]. The enantiomers of styrene oxide and their vicinal diols were detected at 220 nm. The enantiomers of propylene oxide, epichlorohydrin and their vicinal diols were detected using a refractive index detector (Shimadzu RID-10A). The optical configurations of remaining epoxides and formed diols were identified by comparing the retention time of these compounds with their optically active standard forms. The enantiomeric excess (ee) values of formed vicinal diol and remaining epoxide were calculated from the equations: eeepoxide=([S-R]epoxide)/([S+R]epoxide) and eediol=([R-S]diol)/([R+S]diol) The enantiomeric ratio values (E) of free and immobilized EHs were calculated from the equation proposed by Chen et al. [27]. E=(Vmax(R)/Km(R))/(Vmax(S)/Km(S)) where Vmax(R) and Km(R) values are maximum velocity and Michealis-Menten constant of free and immobilized EH preparations toward (R)-enantiomer of epoxide and Vmax(S) and Km(S) are corresponding values toward (S)-enantiomer of epoxide.
  • 9
  • [ 616-23-9 ]
  • [ 57090-45-6 ]
  • [ 60827-45-4 ]
  • (S)-1,3-dichloro-1-propanol [ No CAS ]
  • [ 106-89-8 ]
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