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[ CAS No. 479074-63-0 ] {[proInfo.proName]}

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Chemical Structure| 479074-63-0
Chemical Structure| 479074-63-0
Structure of 479074-63-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 479074-63-0 ]

CAS No. :479074-63-0 MDL No. :MFCD03840386
Formula : C9H10BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :RBOUYDUXPMAYMJ-MRVPVSSYSA-N
M.W : 244.09 Pubchem ID :724054
Synonyms :

Calculated chemistry of [ 479074-63-0 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.2
TPSA : 63.32 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) : -8.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : -0.71
Log Po/w (WLOGP) : 1.6
Log Po/w (MLOGP) : 1.82
Log Po/w (SILICOS-IT) : 1.55
Consensus Log Po/w : 1.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.05
Solubility : 21.8 mg/ml ; 0.0892 mol/l
Class : Very soluble
Log S (Ali) : -0.14
Solubility : 175.0 mg/ml ; 0.718 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.72
Solubility : 0.461 mg/ml ; 0.00189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.78

Safety of [ 479074-63-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 479074-63-0 ]

* 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.

  • Upstream synthesis route of [ 479074-63-0 ]
  • Downstream synthetic route of [ 479074-63-0 ]

[ 479074-63-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1200-07-3 ]
  • [ 479074-63-0 ]
  • [ 24250-84-8 ]
  • [ 62561-74-4 ]
Reference: [1] Journal of Organic Chemistry, 2009, vol. 74, # 23, p. 9152 - 9157
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