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CAS 1160573-73-8 5-Bromo-2-chloro-3-nitrotoluene molecular structure lightbox
CAS RN: 1160573-73-8

5-Bromo-2-chloro-3-nitrotoluene

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Batchno.20260225 1g In stock Shanghai Inquiry
  • Product code: LINB905080
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1160573-73-8 / 5-bromo-2-chloro-1-methyl-3-nitrobenzene

5-bromo-2-chloro-1-methyl-3-nitrobenzene | 5-Bromo-2-chloro-3-nitrotoluene | MFCD11846031

Standard CAS: 1160573-73-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1160573-73-8
Multi CAS
No
Molecular Formula
C7H5BrClNO2
Molecular Weight
250.480000
Exact Mass
248.919220
SMILES
CC1=CC(=CC(=C1Cl)[N+](=O)[O-])Br
InChI
InChI=1S/C7H5BrClNO2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,1H3
InChIKey
APKDWSJHWVOZGA-UHFFFAOYSA-N
Synonyms
5-bromo-2-chloro-1-methyl-3-nitrobenzene 5-Bromo-2-chloro-3-nitrotoluene MFCD11846031 KWB57373 AKOS026671501

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.54
TPSA
43.14

LogP / Solubility

WLOGP
3.32
MLOGP
2.93
XLogP3
3.4
Consensus LogP
3.22
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly 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)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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