CAS RN: 42865-19-0
2-BROMOETHYL ISOCYANATE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS42865-19-0
- Purity/Analytical Methods: >99.0%
42865-19-0 / 1-bromo-2-isocyanatoethane
Basic Information
CAS
42865-19-0
Multi CAS
No
Molecular Formula
BC3H4ORn
Molecular Weight
149.970000
Exact Mass
148.947630
InChI
InChI=1S/C3H4BrNO/c4-1-2-5-3-6/h1-2H2
InChIKey
JLHTVZLEHOQZBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
26.78
TPSA
29.43
LogP / Solubility
WLOGP
0.72
MLOGP
0.63
XLogP3
1.8
Consensus LogP
1.05
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.47
Class (SILICOS-IT)
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)
-3.13
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
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