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CAS 412004-56-9 1-Bromo-4-(cyclopropylmethoxy)benzene molecular structure lightbox
CAS RN: 412004-56-9

1-Bromo-4-(cyclopropylmethoxy)benzene

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250107 1g In stock Shanghai Inquiry
Batchno.20251206 250mg In stock Shanghai, Tianjin Inquiry
Batchno.20260617 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS412004-56-9
  • Purity/Analytical Methods: >99.0%
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412004-56-9 / 1-bromo-4-(cyclopropylmethoxy)benzene

Standard CAS: 412004-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
412004-56-9
Multi CAS
No
Molecular Formula
C10H11BRO
Molecular Weight
227.100000
Exact Mass
225.999330
InChI
InChI=1S/C10H11BrO/c11-9-3-5-10(6-4-9)12-7-8-1-2-8/h3-6,8H,1-2,7H2
InChIKey
BDORYRCLPQIWHR-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

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