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CAS 191106-25-9 Naphthalene, 3-(broMoMethyl)-1-chloro- molecular structure lightbox
CAS RN: 191106-25-9

Naphthalene, 3-(broMoMethyl)-1-chloro-

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250514 100mg In stock Shanghai Inquiry
Batchno.20260228 1g In stock Shanghai Inquiry
Batchno.20250401 250mg In stock Shanghai Inquiry
Batchno.20250821 50mg In stock Shanghai Inquiry
  • Product code: starshine_CAS191106-25-9
  • Purity/Analytical Methods: >99.0%
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191106-25-9 / 3-(bromomethyl)-1-chloronaphthalene

Standard CAS: 191106-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191106-25-9
Multi CAS
No
Molecular Formula
C11H8BrCl
Molecular Weight
255.540000
Exact Mass
253.949790
SMILES
C1=CC=C2C(=C1)C=C(C=C2Cl)CBr
InChI
InChI=1S/C11H8BrCl/c12-7-8-5-9-3-1-2-4-10(9)11(13)6-8/h1-6H,7H2
InChIKey
IATLQBVTUYTBDI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
Molar refractivity
61.59
TPSA
0.0000

LogP / Solubility

WLOGP
4.39
MLOGP
3.87
XLogP3
4.4
Consensus LogP
4.22
Log S (ESOL)
-4.69
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
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)
-1.16

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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