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CAS 180-13-2 2-BROMO NAPHTHALCNE molecular structure lightbox
CAS RN: 180-13-2

2-BROMO NAPHTHALCNE

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  • Product code: starshine_CAS180-13-2
  • Purity/Analytical Methods: >99.0%
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180-13-2 / 2-bromonaphthalene

Standard CAS: 180-13-2 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
180-13-2
Multi CAS
No
Molecular Formula
C10H7Br
Molecular Weight
207.070000
Exact Mass
205.973110
SMILES
C1=CC=C2C=C(C=CC2=C1)Br
InChI
InChI=1S/C10H7Br/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
InChIKey
APSMUYYLXZULMS-UHFFFAOYSA-N

Physical Properties

Physical Description
Solid; [Merck Index] White to pale yellow powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
10
Molar refractivity
51.65
TPSA
0.0000

LogP / Solubility

WLOGP
3.6
MLOGP
3.17
XLogP3
4.2
Consensus LogP
3.66
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.43

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (94%): Harmful if swallowed [Warning Acute toxicity, oral] H319 (94%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501

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