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CAS 1449134-30-8 N-(3-Hydroxy-propyl)-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzamide molecular structure lightbox
CAS RN: 1449134-30-8

N-(3-Hydroxy-propyl)-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzamide

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Batchno.20260321 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1449134-30-8
  • Purity/Analytical Methods: >99.0%
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1449134-30-8 / N-(3-hydroxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

Standard CAS: 1449134-30-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1449134-30-8
Multi CAS
No
Molecular Formula
C16H24BNO4
Molecular Weight
305.200000
Exact Mass
305.179838
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C(=O)NCCCO
InChI
InChI=1S/C16H24BNO4/c1-15(2)16(3,4)22-17(21-15)13-8-6-12(7-9-13)14(20)18-10-5-11-19/h6-9,19H,5,10-11H2,1-4H3,(H,18,20)
InChIKey
XAUDYZKEEQLKMX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
86.19
TPSA
67.79

LogP / Solubility

WLOGP
1.1
MLOGP
0.98
XLogP3
1.1
Consensus LogP
1.06
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
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)
-3.8

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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