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CAS 34915-64-5 Benzeneacetic acid, 2-chloro-3-nitro- molecular structure lightbox
CAS RN: 34915-64-5

Benzeneacetic acid, 2-chloro-3-nitro-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250227 1g Out of stock Inquiry
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  • Product code: starshine_CAS34915-64-5
  • Purity/Analytical Methods: >99.0%
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34915-64-5 / 2-(2-chloro-3-nitrophenyl)acetic acid

Standard CAS: 34915-64-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
34915-64-5
Multi CAS
No
Molecular Formula
C8H6CLNO4
Molecular Weight
215.590000
Exact Mass
214.998535
InChI
InChI=1S/C8H6ClNO4/c9-8-5(4-7(11)12)2-1-3-6(8)10(13)14/h1-3H,4H2,(H,11,12)
InChIKey
YNAGRJPZFRHHOQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.45
TPSA
80.44

LogP / Solubility

WLOGP
1.88
MLOGP
1.65
XLogP3
1.8
Consensus LogP
1.78
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.68
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

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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