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CAS 53078-35-6 2-BroMo-5-Methylaniline molecular structure lightbox
CAS RN: 53078-35-6

2-BroMo-5-Methylaniline

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Batchno.20250617 100g Out of stock Inquiry
  • Product code: starshine_CAS53078-35-6
  • Purity/Analytical Methods: >99.0%
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53078-35-6 / 2-bromo-5-methylaniline

Standard CAS: 53078-35-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
53078-35-6
Multi CAS
Yes
Molecular Formula
BC7H8Rn
Molecular Weight
186.050000
Exact Mass
184.984010
InChI
InChI=1S/C7H8BrN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
InChIKey
QTAQWOXSUFGGKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.29
TPSA
26.02

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
2
Consensus LogP
2.13
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.77
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately 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)
-2.19

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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