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CAS 85014-68-2 Acetic acid, 2-chloro-2-[2-(2-Methoxyphenyl)hydrazinylidene]-, ethyl ester molecular structure lightbox
CAS RN: 85014-68-2

Acetic acid, 2-chloro-2-[2-(2-Methoxyphenyl)hydrazinylidene]-, ethyl ester

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Batchno.20260304 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS85014-68-2
  • Purity/Analytical Methods: >99.0%
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85014-68-2 / ethyl (2Z)-2-chloro-2-[(2-methoxyphenyl)hydrazinylidene]acetate

Standard CAS: 85014-68-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85014-68-2
Multi CAS
Yes
Molecular Formula
C11H13CLN2O3
Molecular Weight
256.680000
Exact Mass
256.061470
InChI
InChI=1S/C11H13ClN2O3/c1-3-17-11(15)10(12)14-13-8-6-4-5-7-9(8)16-2/h4-7,13H,3H2,1-2H3/b14-10-
InChIKey
QDCITVVCZQZNDM-UVTDQMKNSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.54
TPSA
59.92

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
4.1
Consensus LogP
2.76
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

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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