Home Cart 0 Sign in  

[ CAS No. 135884-31-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 135884-31-0
Chemical Structure| 135884-31-0
Structure of 135884-31-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 135884-31-0 ]

Related Doc. of [ 135884-31-0 ]

Alternatived Products of [ 135884-31-0 ]

Product Details of [ 135884-31-0 ]

CAS No. :135884-31-0 MDL No. :MFCD01318939
Formula : C9H14BNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZWGMJLNXIVRFRJ-UHFFFAOYSA-N
M.W : 211.02 Pubchem ID :2734321
Synonyms :

Calculated chemistry of [ 135884-31-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.44
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.46
TPSA : 71.69 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) : -6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.87
Log Po/w (WLOGP) : -0.05
Log Po/w (MLOGP) : -0.25
Log Po/w (SILICOS-IT) : -1.62
Consensus Log Po/w : -0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.68
Solubility : 4.42 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (Ali) : -1.96
Solubility : 2.32 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.58
Solubility : 55.5 mg/ml ; 0.263 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.48

Safety of [ 135884-31-0 ]

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 [ 135884-31-0 ]

* 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 [ 135884-31-0 ]
  • Downstream synthetic route of [ 135884-31-0 ]

[ 135884-31-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 135884-31-0 ]
  • [ 141293-14-3 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 13, p. 3494 - 3497
  • 2
  • [ 1158984-94-1 ]
  • [ 135884-31-0 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, p. 6961 - 6963
  • 3
  • [ 5176-27-2 ]
  • [ 135884-31-0 ]
Reference: [1] Chemical Communications, 2008, # 16, p. 1865 - 1867
[2] Journal of Medicinal Chemistry, 2005, vol. 48, # 16, p. 5092 - 5095
[3] Tetrahedron, 2009, vol. 65, # 34, p. 6877 - 6881
  • 4
  • [ 5176-27-2 ]
  • [ 121-43-7 ]
  • [ 135884-31-0 ]
Reference: [1] Inorganic Chemistry Communications, 2015, vol. 54, p. 1 - 4
[2] Angewandte Chemie - International Edition, 2014, vol. 53, # 11, p. 2992 - 2996[3] Angew. Chem., 2014, vol. 126, # 11, p. 3036 - 3040,5
[4] Journal of the American Chemical Society, 2015, vol. 137, # 24, p. 7889 - 7897
[5] Patent: US6391907, 2002, B1,
[6] Patent: US6462032, 2002, B1,
  • 5
  • [ 5176-27-2 ]
  • [ 150-46-9 ]
  • [ 135884-31-0 ]
Reference: [1] Journal of the American Chemical Society, 1998, vol. 120, # 10, p. 2211 - 2217
  • 6
  • [ 768-66-1 ]
  • [ 109-72-8 ]
  • [ 5176-27-2 ]
  • [ 5419-55-6 ]
  • [ 135884-31-0 ]
Reference: [1] Patent: US6265411, 2001, B1,
  • 7
  • [ 1158984-94-1 ]
  • [ 7732-18-5 ]
  • [ 135884-31-0 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, p. 6961 - 6963
  • 8
  • [ 1333-74-0 ]
  • [ 135884-31-0 ]
  • [ 149682-75-7 ]
Reference: [1] Journal of the American Chemical Society, 1998, vol. 120, # 10, p. 2211 - 2217
  • 9
  • [ 135884-31-0 ]
  • [ 149682-75-7 ]
Reference: [1] Tetrahedron Letters, 2018, vol. 59, # 2, p. 163 - 166
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 135884-31-0 ]

Organoboron

Chemical Structure| 1072944-98-9

[ 1072944-98-9 ]

tert-Butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.83

Chemical Structure| 913388-66-6

[ 913388-66-6 ]

(1-(tert-Butoxycarbonyl)-5-((tert-butoxycarbonyl)amino)-1H-indol-2-yl)boronic acid

Similarity: 0.77

Chemical Structure| 213318-44-6

[ 213318-44-6 ]

N-Boc-indole-2-boronic Acid

Similarity: 0.77

Chemical Structure| 1217500-59-8

[ 1217500-59-8 ]

(6-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid

Similarity: 0.69

Chemical Structure| 1072944-96-7

[ 1072944-96-7 ]

tert-Butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

Similarity: 0.67

Amides

Chemical Structure| 1072944-98-9

[ 1072944-98-9 ]

tert-Butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.83

Chemical Structure| 913388-66-6

[ 913388-66-6 ]

(1-(tert-Butoxycarbonyl)-5-((tert-butoxycarbonyl)amino)-1H-indol-2-yl)boronic acid

Similarity: 0.77

Chemical Structure| 213318-44-6

[ 213318-44-6 ]

N-Boc-indole-2-boronic Acid

Similarity: 0.77

Chemical Structure| 1217500-59-8

[ 1217500-59-8 ]

(6-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl)boronic acid

Similarity: 0.69

Chemical Structure| 1072944-96-7

[ 1072944-96-7 ]

tert-Butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole-1-carboxylate

Similarity: 0.67

Related Parent Nucleus of
[ 135884-31-0 ]

Pyrroles

Chemical Structure| 1072944-98-9

[ 1072944-98-9 ]

tert-Butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole-1-carboxylate

Similarity: 0.83

Chemical Structure| 209216-57-9

[ 209216-57-9 ]

tert-Butyl 3-formyl-1H-pyrrole-1-carboxylate

Similarity: 0.59