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[ CAS No. 96-13-9 ] 2,3-Dibromo-1-propanol

Cat. No.: A217507
HazMat Fee +

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| 96-13-9
Chemical Structure| 96-13-9
Structure of 96-13-9 * Storage: Keep in dark place,Inert atmosphere,Room temperature
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
95% 1g $6.00 Inquiry Inquiry
95% 10g $8.00 Inquiry Inquiry
95% 25g $18.00 Inquiry Inquiry
95% 100g $58.00 Inquiry Inquiry

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* Storage: Keep in dark place,Inert atmosphere,Room temperature

* Shipping: Normal

Quality Control of [ 96-13-9 ]

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Product Citations

Product Details of [ 96-13-9 ]

CAS No. :96-13-9 MDL No. :MFCD00004699
Formula : C3H6Br2O Boiling Point : -
Linear Structure Formula :BrCH2CH(Br)CH2OH InChI Key :QWVCIORZLNBIIC-UHFFFAOYSA-N
M.W : 217.89 Pubchem ID :7281
Synonyms :

Calculated chemistry of [ 96-13-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.44
TPSA : 20.23 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) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.67
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.36
Consensus Log Po/w : 1.36

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.77
Solubility : 3.69 mg/ml ; 0.017 mol/l
Class : Very soluble
Log S (Ali) : -1.15
Solubility : 15.5 mg/ml ; 0.071 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.88
Solubility : 2.91 mg/ml ; 0.0133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.84

Safety of [ 96-13-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P273-P270-P202-P201-P271-P264-P280-P308+P313-P361+P364-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338+P310-P405-P501 UN#:2810
Hazard Statements:H311-H302+H332-H318-H361-H351-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 96-13-9 ]

* 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 [ 96-13-9 ]
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