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CAS 1009303-77-8 2-METHOXY-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZENEMETHANOL molecular structure lightbox
CAS RN: 1009303-77-8

2-METHOXY-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-BENZENEMETHANOL

  • Product code: SSC-001681
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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: 0.25g, 0.1g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 1
  • 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 1009303-77-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 3 In Stock Shanghai Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1009303-77-8 / [2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenemethanol | (2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol | MFCD13184694

Standard CAS: 1009303-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1009303-77-8
Multi CAS
No
Molecular Formula
C14H21BO4
Molecular Weight
264.130000
Exact Mass
264.153289
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OC)CO
InChI
InChI=1S/C14H21BO4/c1-13(2)14(3,4)19-15(18-13)11-6-7-12(17-5)10(8-11)9-16/h6-8,16H,9H2,1-5H3
InChIKey
WBEPVYJQWVRDSC-UHFFFAOYSA-N
Synonyms
2-Methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenemethanol (2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanol MFCD13184694 [2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol 3-Hydroxymethyl-4-methoxyphenylboronic acid pinacol ester

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
74.63
TPSA
47.92

LogP / Solubility

WLOGP
1.49
MLOGP
1.32
XLogP3
1.49
Consensus LogP
1.43
Log S (ESOL)
-2.45
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.97
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)
-3.28

Drug-likeness / Medicinal Chemistry

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

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