CAS RN: 563-70-2
Bromonitromethane
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS563-70-2
- Purity/Analytical Methods: >99.0%
563-70-2 / bromo(nitro)methane
Basic Information
CAS
563-70-2
Multi CAS
Yes
Molecular Formula
BCH2O2Rn
Molecular Weight
139.940000
Exact Mass
138.926890
InChI
InChI=1S/CH2BrNO2/c2-1-3(4)5/h1H2
InChIKey
DNPRVXJGNANVCZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
5
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
20.79
TPSA
43.14
LogP / Solubility
WLOGP
0.62
MLOGP
0.53
XLogP3
0.9
Consensus LogP
0.68
Log S (ESOL)
-1.03
Class (ESOL)
Soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
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)
-3.14
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
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