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CAS 1572397-96-6 1,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole molecular structure lightbox
CAS RN: 1572397-96-6

1,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

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  • Product code: starshine_CAS1572397-96-6
  • Purity/Analytical Methods: >99.0%
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1572397-96-6 / 1,7-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

Standard CAS: 1572397-96-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1572397-96-6
Multi CAS
No
Molecular Formula
C15H21BN2O2
Molecular Weight
272.150000
Exact Mass
272.169608
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C3C(=C2)C=NN3C)C
InChI
InChI=1S/C15H21BN2O2/c1-10-7-12(8-11-9-17-18(6)13(10)11)16-19-14(2,3)15(4,5)20-16/h7-9H,1-6H3
InChIKey
DKGIPXNFPQMZTR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
81.17
TPSA
36.28

LogP / Solubility

WLOGP
2.18
MLOGP
1.93
XLogP3
2.18
Consensus LogP
2.1
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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