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[ CAS No. 274671-77-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 274671-77-1
Chemical Structure| 274671-77-1
Chemical Structure| 274671-77-1
Structure of 274671-77-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 274671-77-1 ]

CAS No. :274671-77-1 MDL No. :MFCD18642366
Formula : C7H5BrCl2O Boiling Point : -
Linear Structure Formula :- InChI Key :DWHSTIUZSWZGGG-UHFFFAOYSA-N
M.W : 255.92 Pubchem ID :53782548
Synonyms :

Calculated chemistry of [ 274671-77-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.29
TPSA : 20.23 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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 3.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.64
Solubility : 0.0584 mg/ml ; 0.000228 mol/l
Class : Soluble
Log S (Ali) : -3.07
Solubility : 0.219 mg/ml ; 0.000854 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.32
Solubility : 0.0124 mg/ml ; 0.0000484 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.62

Safety of [ 274671-77-1 ]

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 [ 274671-77-1 ]

* 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.

  • Upstream synthesis route of [ 274671-77-1 ]
  • Downstream synthetic route of [ 274671-77-1 ]

[ 274671-77-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 274671-77-1 ]
  • [ 111829-72-2 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 2, 2000, # 4, p. 871 - 877
[2] Patent: US2010/222345, 2010, A1, . Location in patent: Page/Page column 95
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