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CAS 1164100-85-9 Boronic acid, B-(2-cyano-6-Methoxyphenyl)- molecular structure lightbox
CAS RN: 1164100-85-9

Boronic acid, B-(2-cyano-6-Methoxyphenyl)-

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260213 100mg / 250mg / 1g / 5g Out of stock 3-5 business days Inquiry
  • Product code: SSC-016458
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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 1164100-85-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1164100-85-9 / (2-cyano-6-methoxyphenyl)boronic acid

2-Cyano-6-methoxyphenylboronic Acid | (2-CYANO-6-METHOXYPHENYL)BORONIC ACID | MFCD10696677

Standard CAS: 1164100-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1164100-85-9
Multi CAS
No
Molecular Formula
C8H8BNO3
Molecular Weight
176.970000
Exact Mass
177.059723
SMILES
B(C1=C(C=CC=C1OC)C#N)(O)O
InChI
InChI=1S/C8H8BNO3/c1-13-7-4-2-3-6(5-10)8(7)9(11)12/h2-4,11-12H,1H3
InChIKey
PWYMDXIGOJTJPG-UHFFFAOYSA-N
Synonyms
2-Cyano-6-methoxyphenylboronic Acid (2-CYANO-6-METHOXYPHENYL)BORONIC ACID MFCD10696677 Boronic acid, B-(2-cyano-6-methoxyphenyl)- SCHEMBL4335270

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
47.53
TPSA
73.48

LogP / Solubility

WLOGP
-0.75
MLOGP
-0.67
XLogP3
-0.75
Consensus LogP
-0.72
Log S (ESOL)
-0.67
Class (ESOL)
Very soluble
Log S (Ali)
-0.47
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.43
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.33

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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