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[ CAS No. 152846-62-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 152846-62-3
Chemical Structure| 152846-62-3
Structure of 152846-62-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 152846-62-3 ]

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Product Details of [ 152846-62-3 ]

CAS No. :152846-62-3 MDL No. :N/A
Formula : C10H10BNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PHTWFPYKDUPZDN-UHFFFAOYSA-N
M.W : 187.00 Pubchem ID :11217678
Synonyms :

Calculated chemistry of [ 152846-62-3 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.3
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.14
TPSA : 42.25 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) : -6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.75
Log Po/w (WLOGP) : 0.69
Log Po/w (MLOGP) : 0.2
Log Po/w (SILICOS-IT) : 1.06
Consensus Log Po/w : 0.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.829 mg/ml ; 0.00444 mol/l
Class : Soluble
Log S (Ali) : -2.25
Solubility : 1.04 mg/ml ; 0.00557 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.84
Solubility : 0.273 mg/ml ; 0.00146 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 152846-62-3 ]

Signal Word:Warning Class:
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312 UN#:
Hazard Statements:H302+H312+H332-H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 152846-62-3 ]

* 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 [ 152846-62-3 ]
  • Downstream synthetic route of [ 152846-62-3 ]

[ 152846-62-3 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 152846-62-3 ]
  • [ 126747-14-6 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1989, vol. 62, # 12, p. 3896 - 3901
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