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CAS 61172-29-0 1-(bromomethyl)-2-methylnaphthalene molecular structure lightbox
CAS RN: 61172-29-0

1-(bromomethyl)-2-methylnaphthalene

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3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250611 100mg Out of stock Inquiry
Batchno.20260313 1g Out of stock Inquiry
Batchno.20251206 250mg Out of stock Inquiry
  • Product code: starshine_CAS61172-29-0
  • Purity/Analytical Methods: >99.0%
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61172-29-0 / 1-(bromomethyl)-2-methylnaphthalene

Standard CAS: 61172-29-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
61172-29-0
Multi CAS
Yes
Molecular Formula
C12H11BR
Molecular Weight
235.120000
Exact Mass
234.004410
InChI
InChI=1S/C12H11Br/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13/h2-7H,8H2,1H3
InChIKey
KHIPWBHOPWKEDV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
1
Molar refractivity
61.32
TPSA
0.0000

LogP / Solubility

WLOGP
4.04
MLOGP
3.56
XLogP3
4.5
Consensus LogP
4.03
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.66
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.28

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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