CAS RN: 126909-78-2
1-Bromo-3-(cyclopropylmethoxy)benzene
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS126909-78-2
- Purity/Analytical Methods: >99.0%
126909-78-2 / 1-bromo-3-(cyclopropylmethoxy)benzene
Basic Information
CAS
126909-78-2
Multi CAS
No
Molecular Formula
C10H11BrO
Molecular Weight
227.100000
Exact Mass
225.999330
SMILES
C1CC1COC2=CC(=CC=C2)Br
InChI
InChI=1S/C10H11BrO/c11-9-2-1-3-10(6-9)12-7-8-4-5-8/h1-3,6,8H,4-5,7H2
InChIKey
QYVPRMAOEXVFHH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
52.36
TPSA
9.23
LogP / Solubility
WLOGP
3.24
MLOGP
2.85
XLogP3
3.3
Consensus LogP
3.13
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.81
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
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]
H412 (100%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, 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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