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CAS 1099731-44-8 pyrene-2,7-diyldiboronic acid molecular structure lightbox
CAS RN: 1099731-44-8

pyrene-2,7-diyldiboronic acid

  • Product code: SSC-011231
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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 1099731-44-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1099731-44-8 / (7-boronopyren-2-yl)boronic acid

Pyrene-2,7-diyldiboronic acid | (7-boronopyren-2-yl)boronic acid | MFCD35093235

Standard CAS: 1099731-44-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1099731-44-8
Multi CAS
No
Molecular Formula
C16H12B2O4
Molecular Weight
289.900000
Exact Mass
290.092169
SMILES
B(C1=CC2=C3C(=C1)C=CC4=CC(=CC(=C43)C=C2)B(O)O)(O)O
InChI
InChI=1S/C16H12B2O4/c19-17(20)13-5-9-1-2-10-6-14(18(21)22)8-12-4-3-11(7-13)15(9)16(10)12/h1-8,19-22H
InChIKey
FPRSWDUBZQTQGO-UHFFFAOYSA-N
Synonyms
Pyrene-2,7-diyldiboronic acid (7-boronopyren-2-yl)boronic acid MFCD35093235 pyrene-2,7-diboronic acid SCHEMBL632617

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
16
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
4
Molar refractivity
89.8
TPSA
80.92

LogP / Solubility

WLOGP
-0.06
MLOGP
-0.04
XLogP3
-0.06
Consensus LogP
-0.05
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.53

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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