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CAS 21852-50-6 5-(Bromomethyl)-1,2,3-trimethoxybenzene molecular structure lightbox
CAS RN: 21852-50-6

5-(Bromomethyl)-1,2,3-trimethoxybenzene

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  • Product code: LINB893996
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21852-50-6 / 5-(bromomethyl)-1,2,3-trimethoxybenzene

Standard CAS: 21852-50-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21852-50-6
Multi CAS
No
Molecular Formula
C10H13BrO3
Molecular Weight
261.110000
Exact Mass
260.004810
SMILES
COC1=CC(=CC(=C1OC)OC)CBr
InChI
InChI=1S/C10H13BrO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6H2,1-3H3
InChIKey
QEGDRYOJTONTLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
58.73
TPSA
27.69

LogP / Solubility

WLOGP
2.61
MLOGP
2.3
XLogP3
2
Consensus LogP
2.3
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
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)
-2.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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