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CAS 100835-59-4 4-BroMoanisole-d3 molecular structure lightbox
CAS RN: 100835-59-4

4-BroMoanisole-d3

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Batchno.20260114 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS100835-59-4
  • Purity/Analytical Methods: >99.0%
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100835-59-4 / 1-bromo-4-(trideuteriomethoxy)benzene

1-bromo-4-(2H3)methoxybenzene | RefChem:430567 | 966-544-4

Standard CAS: 100835-59-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100835-59-4
Multi CAS
Yes
Molecular Formula
C7H7BrO
Molecular Weight
190.050000
Exact Mass
188.986860
SMILES
[2H]C([2H])([2H])OC1=CC=C(C=C1)Br
InChI
InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3/i1D3
InChIKey
QJPJQTDYNZXKQF-FIBGUPNXSA-N
Synonyms
1-bromo-4-(2H3)methoxybenzene RefChem:430567 966-544-4 4-(Methoxy-d3)-bromobenzene p-Methoxyphenyl Bromide-d3

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.69
TPSA
9.23

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
2.8
Consensus LogP
2.47
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.04
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)
-2.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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