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CAS 1188094-46-3 3-phenanthreneboronic acid molecular structure lightbox
CAS RN: 1188094-46-3

3-phenanthreneboronic acid

  • Product code: SSC-018962
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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 1188094-46-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1188094-46-3 / phenanthren-3-ylboronic acid

Phenanthren-3-ylboronic acid | phenanthren-3-yl-3-boronic acid | 3-phenanthreneboronic acid

Standard CAS: 1188094-46-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1188094-46-3
Multi CAS
No
Molecular Formula
C14H11BO2
Molecular Weight
222.050000
Exact Mass
222.085210
SMILES
B(C1=CC2=C(C=C1)C=CC3=CC=CC=C32)(O)O
InChI
InChI=1S/C14H11BO2/c16-15(17)12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9,16-17H
InChIKey
UPYVSYVLGOADDG-UHFFFAOYSA-N
Synonyms
Phenanthren-3-ylboronic acid phenanthren-3-yl-3-boronic acid 3-phenanthreneboronic acid MFCD16295000 3-phenanthrenylboronic acid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
71.28
TPSA
40.46

LogP / Solubility

WLOGP
1.67
MLOGP
1.47
XLogP3
1.67
Consensus LogP
1.6
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.61
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.89

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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