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CAS 91062-39-4 1-(BroMoMethyl)-4-propylbenzene molecular structure lightbox
CAS RN: 91062-39-4

1-(BroMoMethyl)-4-propylbenzene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251224 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS91062-39-4
  • Purity/Analytical Methods: >99.0%
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91062-39-4 / 1-(bromomethyl)-4-propylbenzene

Standard CAS: 91062-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
91062-39-4
Multi CAS
No
Molecular Formula
C10H13BR
Molecular Weight
213.110000
Exact Mass
212.020060
InChI
InChI=1S/C10H13Br/c1-2-3-9-4-6-10(8-11)7-5-9/h4-7H,2-3,8H2,1H3
InChIKey
ICPVFOAWQNIBBW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
Molar refractivity
53.07
TPSA
0.0000

LogP / Solubility

WLOGP
3.53
MLOGP
3.11
XLogP3
3.8
Consensus LogP
3.48
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.34
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)
-1.51

Drug-likeness / Medicinal Chemistry

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

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