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CAS 17402-78-7 3-BROMO-2-NITRO-BENZO[B]THIOPHENE molecular structure lightbox
CAS RN: 17402-78-7

3-BROMO-2-NITRO-BENZO[B]THIOPHENE

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  • Product code: starshine_CAS17402-78-7
  • Purity/Analytical Methods: >99.0%
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17402-78-7 / 3-bromo-2-nitro-1-benzothiophene

Standard CAS: 17402-78-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
17402-78-7
Multi CAS
No
Molecular Formula
C8H4BrNO2S
Molecular Weight
258.090000
Exact Mass
256.914610
SMILES
C1=CC=C2C(=C1)C(=C(S2)[N+](=O)[O-])Br
InChI
InChI=1S/C8H4BrNO2S/c9-7-5-3-1-2-4-6(5)13-8(7)10(11)12/h1-4H
InChIKey
NEVPNAJUHZJMLO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.18
TPSA
43.14

LogP / Solubility

WLOGP
3.57
MLOGP
3.15
XLogP3
3.8
Consensus LogP
3.51
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.42
Class (SILICOS-IT)
Slightly 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)
-1.76

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P316, P305+P351+P338, P321, P330, P337+P317, P405, and P501

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