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CAS 1823953-77-0 1-bromo-4-(methoxymethoxy)-2,5-dimethylbenzene molecular structure lightbox
CAS RN: 1823953-77-0

1-bromo-4-(methoxymethoxy)-2,5-dimethylbenzene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250405 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINB927228
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1823953-77-0 / 1-bromo-4-(methoxymethoxy)-2,5-dimethylbenzene

Standard CAS: 1823953-77-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1823953-77-0
Multi CAS
No
Molecular Formula
C10H13BrO2
Molecular Weight
245.110000
Exact Mass
244.009890
SMILES
CC1=CC(=C(C=C1Br)C)OCOC
InChI
InChI=1S/C10H13BrO2/c1-7-5-10(13-6-12-3)8(2)4-9(7)11/h4-5H,6H2,1-3H3
InChIKey
UHNZZECGAHQCMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
56.12
TPSA
18.46

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
3.3
Consensus LogP
3.01
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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)
-2.05

Drug-likeness / Medicinal Chemistry

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

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