CAS RN: 1120364-53-5
Azido-Bib
Product Availability
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6 package records3 with current stock2 grade groups
- Product code: starshine_CAS1120364-53-5
- Purity/Analytical Methods: >99.0%
1120364-53-5 / 2-azidoethyl 2-bromo-2-methylpropanoate
Br-Boc-C2-azido | Azido-Bib | 2-AZIDOETHYL 2-BROMO-2-METHYLPROPANOATE
Basic Information
CAS
1120364-53-5
Multi CAS
No
Molecular Formula
C6H10BrN3O2
Molecular Weight
236.070000
Exact Mass
234.995640
SMILES
CC(C)(C(=O)OCCN=[N+]=[N-])Br
InChI
InChI=1S/C6H10BrN3O2/c1-6(2,7)5(11)12-4-3-9-10-8/h3-4H2,1-2H3
InChIKey
OYSXPOJKJKBNSG-UHFFFAOYSA-N
Synonyms
Br-Boc-C2-azido
Azido-Bib
2-AZIDOETHYL 2-BROMO-2-METHYLPROPANOATE
2-azidoethyl 2-bromoisobutyrate
2'-Azidoethyl 2-bromoisobutyrate
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
47.98
TPSA
75.06
LogP / Solubility
WLOGP
2.01
MLOGP
1.78
XLogP3
2.4
Consensus LogP
2.06
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.35
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.73
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
No
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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