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CAS 17012-22-5 4-Acetylamino-benzoic acid methyl ester molecular structure lightbox
CAS RN: 17012-22-5

4-Acetylamino-benzoic acid methyl ester

  • Product code: SSC-074740
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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: ＞97%
  • 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 17012-22-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

17012-22-5 / methyl 4-acetamidobenzoate

Standard CAS: 17012-22-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17012-22-5
Multi CAS
No
Molecular Formula
C10H11NO3
Molecular Weight
193.200000
Exact Mass
193.073893
SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)OC
InChI
InChI=1S/C10H11NO3/c1-7(12)11-9-5-3-8(4-6-9)10(13)14-2/h3-6H,1-2H3,(H,11,12)
InChIKey
QKWTXJSLAZKYGV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.09
TPSA
55.4

LogP / Solubility

WLOGP
1.43
MLOGP
1.26
XLogP3
1.8
Consensus LogP
1.5
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.88

Drug-likeness / Medicinal Chemistry

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

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