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CAS 1245563-11-4 1-Bromo-3-(cyclopropylmethoxy)-5-methylbenzene molecular structure lightbox
CAS RN: 1245563-11-4

1-Bromo-3-(cyclopropylmethoxy)-5-methylbenzene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251107 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1245563-11-4
  • Purity/Analytical Methods: >99.0%
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1245563-11-4 / 1-bromo-3-(cyclopropylmethoxy)-5-methylbenzene

Standard CAS: 1245563-11-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245563-11-4
Multi CAS
No
Molecular Formula
C11H13BrO
Molecular Weight
241.120000
Exact Mass
240.014980
SMILES
CC1=CC(=CC(=C1)Br)OCC2CC2
InChI
InChI=1S/C11H13BrO/c1-8-4-10(12)6-11(5-8)13-7-9-2-3-9/h4-6,9H,2-3,7H2,1H3
InChIKey
AEYSSTBYFPNCOL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
57.1
TPSA
9.23

LogP / Solubility

WLOGP
3.55
MLOGP
3.13
XLogP3
3.7
Consensus LogP
3.46
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.53
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)
-1.67

Drug-likeness / Medicinal Chemistry

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

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