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CAS 885069-30-7 2-(2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propan-2-ol molecular structure lightbox
CAS RN: 885069-30-7

2-(2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propan-2-ol

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Batchno.20250908 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS885069-30-7
  • Purity/Analytical Methods: >99.0%
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885069-30-7 / 2-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol

Standard CAS: 885069-30-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
885069-30-7
Multi CAS
No
Molecular Formula
C15H22BCLO3
Molecular Weight
296.600000
Exact Mass
296.135052
InChI
InChI=1S/C15H22BClO3/c1-13(2,18)11-9-10(7-8-12(11)17)16-19-14(3,4)15(5,6)20-16/h7-9,18H,1-6H3
InChIKey
HYNTWRMHOPOYMZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.41
TPSA
38.69

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
2.87
Consensus LogP
2.76
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.21
Class (SILICOS-IT)
Slightly soluble

ADME

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)
-2.49

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

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