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CAS 1009303-59-6 3-cyano-4-isopropoxyphenylboronic acid molecular structure lightbox
CAS RN: 1009303-59-6

3-cyano-4-isopropoxyphenylboronic acid

  • Product code: SSC-001680
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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: 0.25g
  • 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 1009303-59-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1009303-59-6 / (3-cyano-4-propan-2-yloxyphenyl)boronic acid

3-CYANO-4-ISOPROPOXYPHENYLBORONIC ACID | (3-Cyano-4-isopropoxyphenyl)boronic acid | MFCD17011847

Standard CAS: 1009303-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1009303-59-6
Multi CAS
No
Molecular Formula
C10H12BNO3
Molecular Weight
205.020000
Exact Mass
205.091023
SMILES
B(C1=CC(=C(C=C1)OC(C)C)C#N)(O)O
InChI
InChI=1S/C10H12BNO3/c1-7(2)15-10-4-3-9(11(13)14)5-8(10)6-12/h3-5,7,13-14H,1-2H3
InChIKey
ZMFIWVJZUSQMBE-UHFFFAOYSA-N
Synonyms
3-CYANO-4-ISOPROPOXYPHENYLBORONIC ACID (3-Cyano-4-isopropoxyphenyl)boronic acid MFCD17011847 Boronic acid, B-[3-cyano-4-(1-methylethoxy)phenyl]- (3-cyano-4-propan-2-yloxyphenyl)boronic acid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
56.75
TPSA
73.48

LogP / Solubility

WLOGP
0.03
MLOGP
0.02
XLogP3
0.03
Consensus LogP
0.03
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.37
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)
-3.95

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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