CAS RN: 1150271-52-5
2-(N-Cyclopropylaminomethyl)phenylboronic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251213 | 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1150271-52-5
- Purity/Analytical Methods: >99.0%
1150271-52-5 / N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine
2-(N-Cyclopropylaminomethyl)phenylboronic acid, pinacol ester | RefChem:461528 | 835-839-9
Basic Information
CAS
1150271-52-5
Multi CAS
Yes
Molecular Formula
C16H24BNO2
Molecular Weight
273.200000
Exact Mass
273.190009
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2CNC3CC3
InChI
InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-8-6-5-7-12(14)11-18-13-9-10-13/h5-8,13,18H,9-11H2,1-4H3
InChIKey
ZEYXACFFLQISAL-UHFFFAOYSA-N
Synonyms
2-(N-Cyclopropylaminomethyl)phenylboronic acid, pinacol ester
RefChem:461528
835-839-9
N-(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)cyclopropanamine
MFCD11855969
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
82.02
TPSA
30.49
LogP / Solubility
WLOGP
2.24
MLOGP
1.98
XLogP3
2.24
Consensus LogP
2.15
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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