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CAS 1258867-75-2 B-1,10-Phenanthrolin-5-yl-boronic acid molecular structure lightbox
CAS RN: 1258867-75-2

B-1,10-Phenanthrolin-5-yl-boronic acid

  • Product code: SSC-031247
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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 1258867-75-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1258867-75-2 / 1,10-phenanthrolin-5-ylboronic acid

Standard CAS: 1258867-75-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1258867-75-2
Multi CAS
No
Molecular Formula
C12H9BN2O2
Molecular Weight
224.020000
Exact Mass
224.075708
SMILES
B(C1=CC2=C(C3=C1C=CC=N3)N=CC=C2)(O)O
InChI
InChI=1S/C12H9BN2O2/c16-13(17)10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7,16-17H
InChIKey
DEFOXXHNSAHUQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.87
TPSA
66.24

LogP / Solubility

WLOGP
0.46
MLOGP
0.41
XLogP3
0.46
Consensus LogP
0.44
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.62
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)
-3.76

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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