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CAS 115199-21-8 Benzeneacetic acid, a-(MethoxyiMino)-2-Methyl-, Methyl ester molecular structure lightbox
CAS RN: 115199-21-8

Benzeneacetic acid, a-(MethoxyiMino)-2-Methyl-, Methyl ester

  • Product code: SSC-014881
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 115199-21-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

115199-21-8 / methyl 2-methoxyimino-2-(2-methylphenyl)acetate

DTXSID70451282 | Methyl (2E)-(methoxyimino)(2-methylphenyl)acetate | RefChem:1089179

Standard CAS: 115199-21-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115199-21-8
Multi CAS
Yes
Molecular Formula
C11H13NO3
Molecular Weight
207.230000
Exact Mass
207.089543
SMILES
CC1=CC=CC=C1C(=NOC)C(=O)OC
InChI
InChI=1S/C11H13NO3/c1-8-6-4-5-7-9(8)10(12-15-3)11(13)14-2/h4-7H,1-3H3
InChIKey
YCINJZQUXAFTQD-UHFFFAOYSA-N
Synonyms
DTXSID70451282 Methyl (2E)-(methoxyimino)(2-methylphenyl)acetate RefChem:1089179 DTXCID00402101 (E)-Methyl 2-(methoxyimino)-2-(o-tolyl)acetate

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
56.74
TPSA
47.89

LogP / Solubility

WLOGP
1.52
MLOGP
1.34
XLogP3
2.6
Consensus LogP
1.82
Log S (ESOL)
-2.18
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.63
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)
-2.91

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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