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CAS 1072946-52-1 5-Chloro-2-cyanophenylboronic acid molecular structure lightbox
CAS RN: 1072946-52-1

5-Chloro-2-cyanophenylboronic acid

  • Product code: SSC-008793
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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: ≥97%
  • 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 1072946-52-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

1072946-52-1 / (5-chloro-2-cyanophenyl)boronic acid

5-Chloro-2-cyanophenylboronic acid | (5-Chloro-2-cyanophenyl)boronic acid | MFCD10696673

Standard CAS: 1072946-52-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072946-52-1
Multi CAS
No
Molecular Formula
C7H5BClNO2
Molecular Weight
181.380000
Exact Mass
181.010186
SMILES
B(C1=C(C=CC(=C1)Cl)C#N)(O)O
InChI
InChI=1S/C7H5BClNO2/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-3,11-12H
InChIKey
JXIINQQPEHZQAY-UHFFFAOYSA-N
Synonyms
5-Chloro-2-cyanophenylboronic acid (5-Chloro-2-cyanophenyl)boronic acid MFCD10696673 (5-chloro-2-cyano-phenyl)boronic acid (5-Chloro-2-cyanophenyl)boronicacid

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.99
TPSA
64.25

LogP / Solubility

WLOGP
-0.11
MLOGP
-0.1
XLogP3
-0.11
Consensus LogP
-0.11
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-0.97
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.87
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)
-3.9

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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