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CAS 1217501-10-4 4-(1-(Hydroxymethyl)cyclopropyl)phenylboronic acid molecular structure lightbox
CAS RN: 1217501-10-4

4-(1-(Hydroxymethyl)cyclopropyl)phenylboronic acid

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Batchno.20250620 1g In stock Inquiry
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  • Product code: starshine_CAS1217501-10-4
  • Purity/Analytical Methods: >99.0%
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1217501-10-4 / [4-[1-(hydroxymethyl)cyclopropyl]phenyl]boronic acid

Standard CAS: 1217501-10-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1217501-10-4
Multi CAS
No
Molecular Formula
C10H13BO3
Molecular Weight
192.020000
Exact Mass
192.095774
SMILES
B(C1=CC=C(C=C1)C2(CC2)CO)(O)O
InChI
InChI=1S/C10H13BO3/c12-7-10(5-6-10)8-1-3-9(4-2-8)11(13)14/h1-4,12-14H,5-7H2
InChIKey
RSZPBFYCGLSBAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
54.27
TPSA
60.69

LogP / Solubility

WLOGP
-0.61
MLOGP
-0.54
XLogP3
-0.61
Consensus LogP
-0.59
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-0.69
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.76
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)
-4.32

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

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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