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CAS 1628563-38-1 (Z)-Methyl 2-(4-broMo-2-nitrophenyl)-2-(hydroxyiMino)acetate molecular structure lightbox
CAS RN: 1628563-38-1

(Z)-Methyl 2-(4-broMo-2-nitrophenyl)-2-(hydroxyiMino)acetate

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Batchno.20250619 25g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1628563-38-1
  • Purity/Analytical Methods: >99.0%
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1628563-38-1 / methyl (2Z)-2-(4-bromo-2-nitrophenyl)-2-hydroxyiminoacetate

Standard CAS: 1628563-38-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1628563-38-1
Multi CAS
No
Molecular Formula
C9H7BrN2O5
Molecular Weight
303.070000
Exact Mass
301.953830
SMILES
COC(=O)/C(=N\O)/C1=C(C=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H7BrN2O5/c1-17-9(13)8(11-14)6-3-2-5(10)4-7(6)12(15)16/h2-4,14H,1H3/b11-8-
InChIKey
DBFMDFCETKWFBB-FLIBITNWSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
61.14
TPSA
102.03

LogP / Solubility

WLOGP
1.71
MLOGP
1.52
XLogP3
3
Consensus LogP
2.08
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.28
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.41
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.36

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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