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CAS 1008119-70-7 3-Fluoro-4-(4-Morpholinylcarbonyl)benzeneboronic acid molecular structure lightbox
CAS RN: 1008119-70-7

3-Fluoro-4-(4-Morpholinylcarbonyl)benzeneboronic acid

  • Product code: SSC-001543
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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: 5g
  • 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 1008119-70-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Shanghai Inquiry

1008119-70-7 / [3-fluoro-4-(morpholine-4-carbonyl)phenyl]boronic acid

3-Fluoro-4-[(morpholin-4-yl)carbonyl]phenylboronic acid | 3-fluoro-4-(morpholine-4-carbonyl)phenylboronic acid | (3-fluoro-4-(morpholine-4-carbonyl)phenyl)boronic acid

Standard CAS: 1008119-70-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1008119-70-7
Multi CAS
No
Molecular Formula
C11H13BFNO4
Molecular Weight
253.040000
Exact Mass
253.092166
SMILES
B(C1=CC(=C(C=C1)C(=O)N2CCOCC2)F)(O)O
InChI
InChI=1S/C11H13BFNO4/c13-10-7-8(12(16)17)1-2-9(10)11(15)14-3-5-18-6-4-14/h1-2,7,16-17H,3-6H2
InChIKey
PCOQCLUJTVPMSY-UHFFFAOYSA-N
Synonyms
3-Fluoro-4-[(morpholin-4-yl)carbonyl]phenylboronic acid 3-fluoro-4-(morpholine-4-carbonyl)phenylboronic acid (3-fluoro-4-(morpholine-4-carbonyl)phenyl)boronic acid MFCD20265298 [3-fluoro-4-(morpholine-4-carbonyl)phenyl]boronic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
62.95
TPSA
70

LogP / Solubility

WLOGP
-1.02
MLOGP
-0.89
XLogP3
-1.02
Consensus LogP
-0.98
Log S (ESOL)
-0.88
Class (ESOL)
Very soluble
Log S (Ali)
-0.9
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-4.99

Drug-likeness / Medicinal Chemistry

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

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