Home Cart 0 Sign in  

[ CAS No. 1005009-98-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1005009-98-2
Chemical Structure| 1005009-98-2
Structure of 1005009-98-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1005009-98-2 ]

Related Doc. of [ 1005009-98-2 ]

Alternatived Products of [ 1005009-98-2 ]

Product Details of [ 1005009-98-2 ]

CAS No. :1005009-98-2 MDL No. :MFCD11878220
Formula : C12H19BN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ANKKLMBIFAUZOP-UHFFFAOYSA-N
M.W : 234.10 Pubchem ID :56686504
Synonyms :

Calculated chemistry of [ 1005009-98-2 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.58
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 70.02
TPSA : 43.38 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.16
Log Po/w (WLOGP) : 1.23
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 1.0
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.387 mg/ml ; 0.00165 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.463 mg/ml ; 0.00198 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.07
Solubility : 0.0199 mg/ml ; 0.0000851 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.03

Safety of [ 1005009-98-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1005009-98-2 ]

* 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 [ 1005009-98-2 ]
  • Downstream synthetic route of [ 1005009-98-2 ]

[ 1005009-98-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 84539-30-0 ]
  • [ 73183-34-3 ]
  • [ 1005009-98-2 ]
Reference: [1] Patent: WO2007/86800, 2007, A1, . Location in patent: Page/Page column 92-93
[2] Patent: WO2009/16460, 2009, A2, . Location in patent: Page/Page column 62-63
  • 2
  • [ 74-89-5 ]
  • [ 444120-94-9 ]
  • [ 1005009-98-2 ]
Reference: [1] Patent: WO2012/167423, 2012, A1, . Location in patent: Page/Page column 35
[2] Patent: US2014/121200, 2014, A1, . Location in patent: Paragraph 0160; 0161
Same Skeleton Products
Historical Records