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CAS 1072945-91-5 1-(2-Chlorophenyl)pyrazole-4-boronic acid molecular structure lightbox
CAS RN: 1072945-91-5

1-(2-Chlorophenyl)pyrazole-4-boronic acid

  • Product code: SSC-008785
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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 1072945-91-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shanghai Inquiry

1072945-91-5 / [1-(2-chlorophenyl)pyrazol-4-yl]boronic acid

B-(1-(2-Chlorophenyl)-1H-pyrazol-4-yl)boronic acid | B-[1-(2-Chlorophenyl)-1H-pyrazol-4-yl]boronic acid | RefChem:320501

Standard CAS: 1072945-91-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1072945-91-5
Multi CAS
No
Molecular Formula
C9H8BClN2O2
Molecular Weight
222.440000
Exact Mass
222.036735
SMILES
B(C1=CN(N=C1)C2=CC=CC=C2Cl)(O)O
InChI
InChI=1S/C9H8BClN2O2/c11-8-3-1-2-4-9(8)13-6-7(5-12-13)10(14)15/h1-6,14-15H
InChIKey
MVLVNKOFJKGBIG-UHFFFAOYSA-N
Synonyms
B-(1-(2-Chlorophenyl)-1H-pyrazol-4-yl)boronic acid B-[1-(2-Chlorophenyl)-1H-pyrazol-4-yl]boronic acid RefChem:320501 1-(2-Chlorophenyl)pyrazole-4-boronic acid MFCD09972101

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
58.4
TPSA
58.28

LogP / Solubility

WLOGP
0.21
MLOGP
0.18
XLogP3
0.21
Consensus LogP
0.2
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
Class (SILICOS-IT)
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)
-3.93

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

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