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[ CAS No. 10313-60-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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+
3d Animation Molecule Structure of 10313-60-7
Chemical Structure| 10313-60-7
Chemical Structure| 10313-60-7
Structure of 10313-60-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 10313-60-7 ]

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Product Details of [ 10313-60-7 ]

CAS No. :10313-60-7 MDL No. :MFCD00009674
Formula : C10H11ClO3 Boiling Point : -
Linear Structure Formula :(CH3O)2C6H3CH2COCl InChI Key :QBJIMTPENIGDOG-UHFFFAOYSA-N
M.W : 214.65 Pubchem ID :3604458
Synonyms :

Calculated chemistry of [ 10313-60-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.2
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 2.01
Log Po/w (MLOGP) : 1.42
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.45
Solubility : 0.768 mg/ml ; 0.00358 mol/l
Class : Soluble
Log S (Ali) : -2.31
Solubility : 1.05 mg/ml ; 0.00489 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0504 mg/ml ; 0.000235 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 10313-60-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10313-60-7 ]

* 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 [ 10313-60-7 ]
  • Downstream synthetic route of [ 10313-60-7 ]

[ 10313-60-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 506-82-1 ]
  • [ 10313-60-7 ]
  • [ 776-99-8 ]
Reference: [1] Yakugaku Zasshi, 1959, vol. 79, p. 1335,1337[2] Chem.Abstr., 1960, p. 4475
  • 2
  • [ 64-17-5 ]
  • [ 10313-60-7 ]
  • [ 18066-68-7 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 6, p. 2571 - 2574
[2] Journal of Organic Chemistry, 1989, vol. 54, p. 51
  • 3
  • [ 10313-60-7 ]
  • [ 73942-87-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1496 - 1504
  • 4
  • [ 10313-60-7 ]
  • [ 85175-59-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1990, vol. 33, # 5, p. 1496 - 1504
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