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CAS 1150617-61-0 5-chloro-2-iodo-1-Methyl-3-nitrobenzene molecular structure lightbox
CAS RN: 1150617-61-0

5-chloro-2-iodo-1-Methyl-3-nitrobenzene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260607 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1150617-61-0
  • Purity/Analytical Methods: >99.0%
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1150617-61-0 / 5-chloro-2-iodo-1-methyl-3-nitrobenzene

5-chloro-2-iodo-1-methyl-3-nitrobenzene | MFCD12024407 | Benzene, 5-chloro-2-iodo-1-methyl-3-nitro-

Standard CAS: 1150617-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1150617-61-0
Multi CAS
No
Molecular Formula
C7H5ClINO2
Molecular Weight
297.480000
Exact Mass
296.905350
SMILES
CC1=CC(=CC(=C1I)[N+](=O)[O-])Cl
InChI
InChI=1S/C7H5ClINO2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,1H3
InChIKey
WFRAPEVRKRASCC-UHFFFAOYSA-N
Synonyms
5-chloro-2-iodo-1-methyl-3-nitrobenzene MFCD12024407 Benzene, 5-chloro-2-iodo-1-methyl-3-nitro- SCHEMBL29276121 SCHEMBL30214885

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
55.56
TPSA
43.14

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
3.4
Consensus LogP
3.12
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.28
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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)
-2.29

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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