CAS RN: 216144-91-1
3-(2-CARBOXYVINYL)BENZENEBORONIC ACID
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS216144-91-1
- Purity/Analytical Methods: >99.0%
216144-91-1 / (E)-3-(3-boronophenyl)prop-2-enoic acid
Basic Information
CAS
216144-91-1
Multi CAS
No
Molecular Formula
C9H9BO4
Molecular Weight
191.980000
Exact Mass
192.059389
SMILES
B(C1=CC(=CC=C1)/C=C/C(=O)O)(O)O
InChI
InChI=1S/C9H9BO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6,13-14H,(H,11,12)/b5-4+
InChIKey
QCHIEOGZUMAQKI-SNAWJCMRSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
52.94
TPSA
77.76
LogP / Solubility
WLOGP
-0.54
MLOGP
-0.47
XLogP3
-0.54
Consensus LogP
-0.52
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.75
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
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)
-4.27
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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