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[ CAS No. 612845-44-0 ] {[proInfo.proName]}

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Chemical Structure| 612845-44-0
Chemical Structure| 612845-44-0
Structure of 612845-44-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 612845-44-0 ]

CAS No. :612845-44-0 MDL No. :MFCD06201032
Formula : C7H10BNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :UONCERAQKBPLML-UHFFFAOYSA-N
M.W : 166.97 Pubchem ID :12012237
Synonyms :

Calculated chemistry of [ 612845-44-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.36
TPSA : 62.58 Ų

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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.43
Log Po/w (WLOGP) : -0.84
Log Po/w (MLOGP) : -0.84
Log Po/w (SILICOS-IT) : -0.92
Consensus Log Po/w : -0.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.32
Solubility : 8.03 mg/ml ; 0.0481 mol/l
Class : Very soluble
Log S (Ali) : -1.31
Solubility : 8.15 mg/ml ; 0.0488 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.44
Solubility : 6.05 mg/ml ; 0.0362 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 612845-44-0 ]

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 [ 612845-44-0 ]

* 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 [ 612845-44-0 ]
  • Downstream synthetic route of [ 612845-44-0 ]

[ 612845-44-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 55849-30-4 ]
  • [ 612845-44-0 ]
Reference: [1] Synthesis, 2003, # 7, p. 1035 - 1038
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