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CAS 1499-53-2 ETHYL HIPPURATE molecular structure lightbox
CAS RN: 1499-53-2

ETHYL HIPPURATE

  • Product code: SSC-059816
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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: 25g
  • 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 1499-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

1499-53-2 / ethyl 2-benzamidoacetate

Standard CAS: 1499-53-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1499-53-2
Multi CAS
No
Molecular Formula
C11H13NO3
Molecular Weight
207.230000
Exact Mass
207.089543
SMILES
CCOC(=O)CNC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H13NO3/c1-2-15-10(13)8-12-11(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,14)
InChIKey
PTXRQIPIELXJFH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.41
TPSA
55.4

LogP / Solubility

WLOGP
0.98
MLOGP
0.86
XLogP3
1.2
Consensus LogP
1.01
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.3
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)
-3.29

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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