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[ CAS No. 19210-21-0 ] {[proInfo.proName]}

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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| 19210-21-0
Chemical Structure| 19210-21-0
Structure of 19210-21-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 19210-21-0 ]

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Product Details of [ 19210-21-0 ]

CAS No. :19210-21-0 MDL No. :MFCD00010812
Formula : C3H7ClO Boiling Point : -
Linear Structure Formula :CH3CHClCH2OH InChI Key :VZIQXGLTRZLBEX-VKHMYHEASA-N
M.W : 94.54 Pubchem ID :641045
Synonyms :

Calculated chemistry of [ 19210-21-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 22.49
TPSA : 20.23 ?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) : -6.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.44
Log Po/w (XLOGP3) : 0.57
Log Po/w (WLOGP) : 0.61
Log Po/w (MLOGP) : 0.75
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 0.79

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.72
Solubility : 18.0 mg/ml ; 0.191 mol/l
Class : Very soluble
Log S (Ali) : -0.57
Solubility : 25.6 mg/ml ; 0.271 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.67
Solubility : 20.1 mg/ml ; 0.213 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 19210-21-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P280-P305+P351+P338 UN#:1993
Hazard Statements:H225-H302+H312+H332-H319 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 19210-21-0 ]

* 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.

  • Downstream synthetic route of [ 19210-21-0 ]

[ 19210-21-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 187737-37-7 ]
  • [ 19210-21-0 ]
  • [ 37493-16-6 ]
  • [ 19141-39-0 ]
  • [ 37493-14-4 ]
  • 2
  • [ 19210-21-0 ]
  • [ 75-24-1 ]
  • [ 151433-25-9 ]
  • (R,R)-N,N'-bis(3,5-di-tert-butyl-salicylidene)-1,2-cyclohexanediamino aluminium OCH2CHCH3Cl [ No CAS ]
  • 3
  • [ 16088-62-3 ]
  • [ 19210-21-0 ]
  • [ 37493-16-6 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; water; lithium chloride; In tetrahydrofuran; at -30 - 20℃; for 20h; Example 4A; (2S)-1-Chloropropan-2-ol 32.50 g (766.66 mmol) of lithium chloride are initially charged in 100 ml of THF. 18.75 ml (92.97 mmol) of 4.96 M hydrochloric acid are then added. The mixture is cooled to -30 C., and a solution of 5.40 g (92.97 mmol) of S-(-)-propylene oxide in 10 ml of THF is added dropwise. After the addition, the mixture is warmed to RT and stirred for 20 h. The precipitate formed is filtered off with suction, and the filtrate is subjected to fractional distillation (61 mbar, 30-40 C. head temperature). The product mixture obtained in this manner is used without further purification in the subsequent step.Yield: 4.50 g (16% of theory, 32% purity)1H-NMR (400 MHz, DMSO-d6): δ=5.01 (d, 1H), 3.85-3.74 (m, 1H), 3.49 (d, 2H), 1.12 (d, 3H).The product contains about 10% of the regioisomer (2S)-2-chloropropan-1-ol:1H-NMR (400 MHz, DMSO-d6): δ=5.18-5.12 (m, 1H), 4.11-4.03 (m, 1H), 3.49 (d, 2H), 1.41 (d, 3H).
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