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CAS 30800-71-6 1-(Bromomethyl)-1-methoxycyclobutane molecular structure lightbox
CAS RN: 30800-71-6

1-(Bromomethyl)-1-methoxycyclobutane

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30800-71-6 / 1-(bromomethyl)-1-methoxycyclobutane

1-(bromomethyl)-1-methoxycyclobutane | RefChem:74630 | 855-222-8

Standard CAS: 30800-71-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
30800-71-6
Multi CAS
No
Molecular Formula
C6H11BRO
Molecular Weight
179.050000
Exact Mass
177.999330
SMILES
COC1(CCC1)CBr
InChI
InChI=1S/C6H11BrO/c1-8-6(5-7)3-2-4-6/h2-5H2,1H3
InChIKey
FCQKZXITDZGVOL-UHFFFAOYSA-N
Synonyms
1-(bromomethyl)-1-methoxycyclobutane RefChem:74630 855-222-8 1-bromomethyl-1-methoxycyclobutane DTXSID201289013

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
37.39
TPSA
9.23

LogP / Solubility

WLOGP
1.95
MLOGP
1.71
XLogP3
1.6
Consensus LogP
1.75
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.68
Class (SILICOS-IT)
Moderately 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)
-2.43

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H227 (100%): Combustible liquid [Warning Flammable liquids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

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