[email protected]
CAS 1187591-17-8 2-CARBOXYPHENYLBORONIC ACID, PINACOL ESTER molecular structure lightbox
CAS RN: 1187591-17-8

2-CARBOXYPHENYLBORONIC ACID, PINACOL ESTER

  • Product code: SSC-018711
GET A QUOTE
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: 10g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1187591-17-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ≥95% 0 Out of Stock Shanghai Inquiry

1187591-17-8 / 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid | 2-Carboxyphenylboronic acid, pinacol ester | MFCD08458199

Standard CAS: 1187591-17-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187591-17-8
Multi CAS
Yes
Molecular Formula
C13H17BO4
Molecular Weight
248.080000
Exact Mass
248.121989
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C13H17BO4/c1-12(2)13(3,4)18-14(17-12)10-8-6-5-7-9(10)11(15)16/h5-8H,1-4H3,(H,15,16)
InChIKey
WEMYAYYFODFKCV-UHFFFAOYSA-N
Synonyms
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid 2-Carboxyphenylboronic acid, pinacol ester MFCD08458199 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid SCHEMBL1130915

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
69.12
TPSA
55.76

LogP / Solubility

WLOGP
1.68
MLOGP
1.49
XLogP3
1.68
Consensus LogP
1.62
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-3.04

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

Customers Also Viewed

Get In Touch

Contact Us