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CAS 1132-03-2 2-(hydroxyimino)-N-(2-methylphenyl)acetamide molecular structure lightbox
CAS RN: 1132-03-2

2-(hydroxyimino)-N-(2-methylphenyl)acetamide

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  • Product code: starshine_CAS1132-03-2
  • Purity/Analytical Methods: >99.0%
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1132-03-2 / 2-hydroxyimino-N-(2-methylphenyl)acetamide

(2Z)-2-hydroxyimino-N-(2-methylphenyl)acetamide | (E)-2-(hydroxyimino)-N-(o-tolyl)acetamide | SCHEMBL11448045

Standard CAS: 1132-03-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1132-03-2
Multi CAS
Yes
Molecular Formula
C9H10N2O2
Molecular Weight
178.190000
Exact Mass
178.074228
SMILES
CC1=CC=CC=C1NC(=O)C=NO
InChI
InChI=1S/C9H10N2O2/c1-7-4-2-3-5-8(7)11-9(12)6-10-13/h2-6,13H,1H3,(H,11,12)
InChIKey
XLFBDBCQQNVKHU-UHFFFAOYSA-N
Synonyms
(2Z)-2-hydroxyimino-N-(2-methylphenyl)acetamide (E)-2-(hydroxyimino)-N-(o-tolyl)acetamide SCHEMBL11448045

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.09
TPSA
61.69

LogP / Solubility

WLOGP
1.39
MLOGP
1.22
XLogP3
1.6
Consensus LogP
1.4
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately 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)
-2.82

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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