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CAS 118380-03-3 methyl 2-(4-acetamidophenyl)acetate molecular structure lightbox
CAS RN: 118380-03-3

methyl 2-(4-acetamidophenyl)acetate

  • Product code: SSC-018142
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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 118380-03-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

118380-03-3 / methyl 2-(4-acetamidophenyl)acetate

methyl 2-(4-acetamidophenyl)acetate | MFCD23145246 | Benzeneacetic acid, 4-(acetylamino)-, methyl ester

Standard CAS: 118380-03-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118380-03-3
Multi CAS
Yes
Molecular Formula
C11H13NO3
Molecular Weight
207.230000
Exact Mass
207.089543
SMILES
CC(=O)NC1=CC=C(C=C1)CC(=O)OC
InChI
InChI=1S/C11H13NO3/c1-8(13)12-10-5-3-9(4-6-10)7-11(14)15-2/h3-6H,7H2,1-2H3,(H,12,13)
InChIKey
ZWJLFLBVYIJQAZ-UHFFFAOYSA-N
Synonyms
methyl 2-(4-acetamidophenyl)acetate MFCD23145246 Benzeneacetic acid, 4-(acetylamino)-, methyl ester 4-Acetylaminophenylacetic acid, methyl ester MLS002206540

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.47
TPSA
55.4

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
0.9
Consensus LogP
1.15
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
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)
-3.02

Drug-likeness / Medicinal Chemistry

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

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