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CAS 1400755-05-6 (2-Methyl-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)Methanol molecular structure lightbox
CAS RN: 1400755-05-6

(2-Methyl-3-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)phenyl)Methanol

  • Product code: SSC-050546
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1400755-05-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Shenzhen Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g ≥95% 1 In Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1400755-05-6 / [2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

Standard CAS: 1400755-05-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1400755-05-6
Multi CAS
No
Molecular Formula
C14H21BO3
Molecular Weight
248.130000
Exact Mass
248.158375
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C(=CC=C2)CO)C
InChI
InChI=1S/C14H21BO3/c1-10-11(9-16)7-6-8-12(10)15-17-13(2,3)14(4,5)18-15/h6-8,16H,9H2,1-5H3
InChIKey
LRTHZQDNOROQLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
72.82
TPSA
38.69

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
1.79
Consensus LogP
1.72
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.88
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Moderately 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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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