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CAS 1072952-46-5 TETRAHYDROPYRAN-4-BORONIC ACID molecular structure lightbox
CAS RN: 1072952-46-5

TETRAHYDROPYRAN-4-BORONIC ACID

  • Product code: SSC-008826
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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: 5g, 1g, 0.25g
  • 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 1072952-46-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 3 In Stock Shenzhen Inquiry
1g >95% 2 In Stock Shanghai Inquiry
0.25g >95% 1 In Stock Hong Kong Inquiry

1072952-46-5 / oxan-4-ylboronic acid

TETRAHYDROPYRAN-4-BORONIC ACID | (Tetrahydro-2H-pyran-4-yl)boronic acid | OXAN-4-YLBORONIC ACID

Standard CAS: 1072952-46-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072952-46-5
Multi CAS
No
Molecular Formula
C5H11BO3
Molecular Weight
129.950000
Exact Mass
130.080124
SMILES
B(C1CCOCC1)(O)O
InChI
InChI=1S/C5H11BO3/c7-6(8)5-1-3-9-4-2-5/h5,7-8H,1-4H2
InChIKey
PJAHYWURJMYDPM-UHFFFAOYSA-N
Synonyms
TETRAHYDROPYRAN-4-BORONIC ACID (Tetrahydro-2H-pyran-4-yl)boronic acid OXAN-4-YLBORONIC ACID (OXAN-4-YL)BORONIC ACID MFCD07371555

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
33.99
TPSA
49.69

LogP / Solubility

WLOGP
-0.36
MLOGP
-0.33
XLogP3
-0.36
Consensus LogP
-0.35
Log S (ESOL)
-0.35
Class (ESOL)
Very soluble
Log S (Ali)
-0.37
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.33
Class (SILICOS-IT)
Very 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)
-3.77

Drug-likeness / Medicinal Chemistry

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

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