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CAS 118665-02-4 2-(2-bromo-6-nitrophenyl)ethanol molecular structure lightbox
CAS RN: 118665-02-4

2-(2-bromo-6-nitrophenyl)ethanol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250926 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS118665-02-4
  • Purity/Analytical Methods: >99.0%
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118665-02-4 / 2-(2-bromo-6-nitrophenyl)ethanol

2-(2-bromo-6-nitrophenyl)ethanol | MFCD09834352 | 2-(2-Bromo-6-nitrophenyl)ethan-1-ol

Standard CAS: 118665-02-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118665-02-4
Multi CAS
No
Molecular Formula
C8H8BrNO3
Molecular Weight
246.060000
Exact Mass
244.968760
SMILES
C1=CC(=C(C(=C1)Br)CCO)[N+](=O)[O-]
InChI
InChI=1S/C8H8BrNO3/c9-7-2-1-3-8(10(12)13)6(7)4-5-11/h1-3,11H,4-5H2
InChIKey
ASQKEECJWGIMFB-UHFFFAOYSA-N
Synonyms
2-(2-bromo-6-nitrophenyl)ethanol MFCD09834352 2-(2-Bromo-6-nitrophenyl)ethan-1-ol 2-(2-bromo-6-nitro-phenyl)ethanol SCHEMBL7643805

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.59
TPSA
63.37

LogP / Solubility

WLOGP
1.89
MLOGP
1.67
XLogP3
2
Consensus LogP
1.85
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly 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)
-2.88

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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