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CAS 1239481-05-0 4-(AzidoMethyl)benzeneboronic acid pinacol ester molecular structure lightbox
CAS RN: 1239481-05-0

4-(AzidoMethyl)benzeneboronic acid pinacol ester

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  • Product code: starshine_CAS1239481-05-0
  • Purity/Analytical Methods: >99.0%
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1239481-05-0 / 2-[4-(azidomethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 1239481-05-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1239481-05-0
Multi CAS
No
Molecular Formula
C13H18BN3O2
Molecular Weight
259.110000
Exact Mass
259.149207
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN=[N+]=[N-]
InChI
InChI=1S/C13H18BN3O2/c1-12(2)13(3,4)19-14(18-12)11-7-5-10(6-8-11)9-16-17-15/h5-8H,9H2,1-4H3
InChIKey
CARNXRHOIGMOQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
75.01
TPSA
67.22

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-2.32

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (66.7%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation] H372 (66.7%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P362+P364, P405, and P501

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