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CAS 220204-00-2 (S)-2,2′-Dimethoxy-1,1′-binaphthyl-3,3′-diyldiboronic acid molecular structure lightbox
CAS RN: 220204-00-2

(S)-2,2′-Dimethoxy-1,1′-binaphthyl-3,3′-diyldiboronic acid

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260117 100mg Out of stock Inquiry
Batchno.20250129 1g Out of stock Inquiry
Batchno.20260617 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20250919 5g Out of stock Inquiry
  • Product code: starshine_CAS220204-00-2
  • Purity/Analytical Methods: >99.0%
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220204-00-2 / [4-(3-borono-2-methoxynaphthalen-1-yl)-3-methoxynaphthalen-2-yl]boronic acid

Standard CAS: 220204-00-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220204-00-2
Multi CAS
No
Molecular Formula
C22H20B2O6
Molecular Weight
402.000000
Exact Mass
402.144599
SMILES
B(C1=CC2=CC=CC=C2C(=C1OC)C3=C(C(=CC4=CC=CC=C43)B(O)O)OC)(O)O
InChI
InChI=1S/C22H20B2O6/c1-29-21-17(23(25)26)11-13-7-3-5-9-15(13)19(21)20-16-10-6-4-8-14(16)12-18(24(27)28)22(20)30-2/h3-12,25-28H,1-2H3
InChIKey
PNKNNZOHEMBDRL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
20
Fraction Csp3
0.09
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
4
Molar refractivity
119.65
TPSA
99.38

LogP / Solubility

WLOGP
1.04
MLOGP
0.94
XLogP3
1.04
Consensus LogP
1.01
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.61
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly 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)
-4.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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