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CAS 1392421-83-8 3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenemethanol molecular structure lightbox
CAS RN: 1392421-83-8

3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenemethanol

  • Product code: SSC-049674
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1392421-83-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1392421-83-8 / [3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol

Standard CAS: 1392421-83-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1392421-83-8
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(=CC(=C2)OC)CO
InChI
InChI=1S/C14H21BO4/c1-13(2)14(3,4)19-15(18-13)11-6-10(9-16)7-12(8-11)17-5/h6-8,16H,9H2,1-5H3
InChIKey
CDFOBNAFQWKLKS-UHFFFAOYSA-N

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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